Basic information
- CAS
345266-97-9- Standard SMILES
CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O- InChIKey
BKONADSQADEJJP-SFTDATJTSA-N- Molecular formula
- C27H33N3O9
- Average molar mass
- 543.6 g/mol
- Monoisotopic mass
- 543.22167964
Names & identifiers
- Preferred name
- {4-[(2S)-2-({[(1S)-1-Carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid
- IUPAC
- 2-[4-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
Names & synonyms
{4-[(2S)-2-({[(1S)-1-Carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}malonic acid(4-((2S)-2-((((1S)-1-Carboxy-2-phenylethyl)carbamoyl)amino)-3-oxo-3-(pentylamino)propyl)phenoxy)malonic acidRefChem:401886BSW3GP3Z2Bpnu177496UNII-BSW3GP3Z2BPNU-1774962-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CARBONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONIC ACID345266-97-92-(4-((2S)-2-(((1-Carboxy-2-phenylethyl)carbamoyl)amino)-2-(pentylcarbamoyl)ethyl)phenoxy)propanedioic acidPropanedioic acid, (4-((2S)-2-(((((1S)-1-carboxy-2-phenylethyl)amino)carbonyl)amino)-3-oxo-3-(pentylamino)propyl)phenoxy)-Propanedioic acid, 2-(4-((2S)-2-(((((1S)-1-carboxy-2-phenylethyl)amino)carbonyl)amino)-3-oxo-3-(pentylamino)propyl)phenoxy)-
Show more names
1g7fINZSCHEMBL4315645BDBM13613DB02436PD060052NS00069537{4-[(2S)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}propanedioic acid
Database identifiers
- CAS
345266-97-9- PubChem CID
- 445784
- UNII
- BSW3GP3Z2B
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 191 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 16
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 809
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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