3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid

C27H26N4O4 — CID 70228948

IUPAC3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C27H26N4O4/c28-23(15-20-16-30-24-4-2-1-3-22(20)24)27(35)31-21-11-9-18(10-12-21)17-5-7-19(8-6-17)26(34)29-14-13-25(32)33/h1-12,16,23,30H,13-15,28H2,(H,29,34)(H,31,35)(H,32,33)/t23-/m0/s1
InChIKeyKKTHMZULFOSYDC-QHCPKHFHSA-N
MW470.53 g/mol
LogP3.55
Rot. Bonds9

About 3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid

3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid (PubChem CID 70228948) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid
PubChem CID70228948
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2ccc(C(=O)NCCC(=O)O)cc2)cc1
InChIInChI=1S/C27H26N4O4/c28-23(15-20-16-30-24-4-2-1-3-22(20)24)27(35)31-21-11-9-18(10-12-21)17-5-7-19(8-6-17)26(34)29-14-13-25(32)33/h1-12,16,23,30H,13-15,28H2,(H,29,34)(H,31,35)(H,32,33)/t23-/m0/s1
InChIKeyKKTHMZULFOSYDC-QHCPKHFHSA-N
XLogP3.55
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide
CID 22691575
3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 122376497
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956375
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
(2S)-2-amino-N-[4-(4-hydroxy-2-oxo-5-phenyl-1H-pyridin-3-yl)phenyl]-3-(1H-indol-3-yl)propanamide chloride
CID 86294724
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-3-(1H-indol-3-yl)propanamide
CID 59055370
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
CID 70266557
(2R)-2-amino-3-(1H-indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 83324335
5-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentylcarbamic acid
CID 91013760
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid (CID 70228948) is 3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2ccc(C(=O)NCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid?
The InChIKey is KKTHMZULFOSYDC-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26N4O4/c28-23(15-20-16-30-24-4-2-1-3-22(20)24)27(35)31-21-11-9-18(10-12-21)17-5-7-19(8-6-17)26(34)29-14-13-25(32)33/h1-12,16,23,30H,13-15,28H2,(H,29,34)(H,31,35)(H,32,33)/t23-/m0/s1.
What are the key properties of 3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid?
3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 470.53 g/mol, XLogP of 3.55, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70228948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).