Monomethyl auristatin E intermediate-9

HCID 10249994
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Basic information

CAS
120205-58-5
Standard SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)OCc1ccccc1
InChIKey
PCUHBNWYHLQSBO-HQRMLTQVSA-N
Molecular formula
C22H35NO5
Average molar mass
393.5 g/mol

Names & identifiers

Preferred name
Monomethyl auristatin E intermediate-9
IUPAC
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate
English name
PCUHBNWYHLQSBO-HQRMLTQVSA-N
Molecular formula
C22H35NO5
Molecular weight
393.517

Names & synonyms

Monomethyl auristatin E intermediate-9120205-58-5(3R,4S,5S)-tert-butyl 4-(((benzyloxy)carbonyl)(methyl)amino)-3-methoxy-5-methylheptanoatetert-Butyl (3R,4S,5S)-4-(((benzyloxy)carbonyl)(methyl)amino)-3-methoxy-5-methylheptanoatetert-butyl (3R,4S,5S)-4-{[(benzyloxy)carbonyl](methyl)amino}-3-methoxy-5-methylheptanoateSCHEMBL17480086HY-78903CS-0009820G76842F551618tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoatePCUHBNWYHLQSBO-HQRMLTQVSA-N

Database identifiers

CAS
120205-58-5
PubChem CID
10249994
EC Number
808-462-2

Properties

Computed structural properties

XLogP
4.1
Topological polar surface area
65.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
12
Heavy atoms
28

Physicochemical properties

form
Oil
color
Colorless to light yellow
Symbol(GHS)
6 · GHS06
Signal word
Danger
Hazard statements
301 · H301
Precautionary statements
264 · P264-P270-P301+P310-P321-P330-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

Signal word
Danger
Symbol(GHS)
GHS06
Hazard statements
H301
Precautionary statements
P264-P270-P301+P310-P321-P330-P405-P501

Chemistry & industry

Applications · 1 item

UsesMonomethyl auristatin E intermediate-9 is an intermediate reagent in the synthesis of Monomethyl auristatin E (HY-15162). Monomethyl auristatin E (MMAE) is a microtubule/tubulin inhibitor with anticancer activity. MMAE is widely used as the cytotoxic component (ADC Cytotoxin) of antibody-drug conjugates (ADCs)[1].

Suppliers2 total

上海鑫圭生物科技有限公司15121041756 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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