Indolebutyroyl aspartic acid
Basic information
- CAS
101289-65-0- Standard SMILES
O=C(O)C[C@H](NC(=O)CCCc1c[nH]c2ccccc12)C(=O)O- InChIKey
VZPZSWBXKJFYJG-ZDUSSCGKSA-N- Molecular formula
- C16H18N2O5
- Average molar mass
- 318.32 g/mol
- Monoisotopic mass
- 318.12157168
Names & identifiers
- Preferred name
- Indolebutyroyl aspartic acid
- IUPAC
- (2S)-2-[4-(1H-indol-3-yl)butanoylamino]butanedioic acid
- English name
- (S)-2-(4-(1H-indol-3-yl)butanamido)succinic acid
- Molecular formula
- C16H18N2O5
- Molecular weight
- 318.32
Names & synonyms
Indolebutyroyl aspartic acidAuxistim A101289-65-0UNII-YL6E9848ZVYL6E9848ZVAspartic acid, N-4-indol-3-ylbutyryl-, L-L-Aspartic acid, N-(4-(1H-indol-3-yl)-1-oxobutyl)-DTXSID80143823RefChem:148205DTXCID1066314INDOLEBUTYROYL ASPARTIC ACID [INCI](2S)-2-[4-(1H-indol-3-yl)butanoylamino]butanedioic Acid
Show more names
Indole-3-butyryl-L-aspartic acid (IBAsp)L-Aspartic acid, N-[4-(1H-indol-3-yl)-1-oxobutyl]-
Indole-3-butyryl-L-aspartic AcidN-[4-(1H-indol-3-yl)butanoyl]-L-aspartic acid(4-(1H-indol-3-yl)butanoyl)-L-aspartic acidorb1696938STL562850AKOS032434734T32159(S)-2-(4-(1H-indol-3-yl)butanamido)succinic acid
Database identifiers
- CAS
101289-65-0- PubChem CID
- 7097261
- DTXSID
DTXSID80143823- UNII
- YL6E9848ZV
- Nikkaji
- J3.321.201A
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 454
Physicochemical properties
- Boiling point
- 640.6 · 640.6±55.0 °C(Predicted)
- Density
- 1.388 · 1.388±0.06 g/cm3(Predicted)
- pka
- 3.14 · 3.14±0.10(Predicted)
- Cosmetics Ingredients Functions
- SKIN PROTECTING
- FDA UNII
- 6 E9848ZV · YL6E9848ZV
Chemistry & industry
Applications
UsesIndole-3-butyryl-L-aspartic Acid is an indole-3-butyryl-amino acid conjugate involved in regulatory mechanisms for the control of auxin activity during physiological and pathophysiological responses.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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