5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid

C27H25N3O5 — CID 154487375

IUPAC5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid
SMILESCCOC(=O)c1ccc(-n2cc(C(=O)O)c3cc(NC(=O)[C@@H](N)Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C27H25N3O5/c1-2-35-27(34)18-8-11-20(12-9-18)30-16-22(26(32)33)21-15-19(10-13-24(21)30)29-25(31)23(28)14-17-6-4-3-5-7-17/h3-13,15-16,23H,2,14,28H2,1H3,(H,29,31)(H,32,33)/t23-/m0/s1
InChIKeyFQUURMQPMXZLOD-QHCPKHFHSA-N
MW471.51 g/mol
LogP4.01
Rot. Bonds8

About 5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid

5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid (PubChem CID 154487375) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid
PubChem CID154487375
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid
SMILESCCOC(=O)c1ccc(-n2cc(C(=O)O)c3cc(NC(=O)[C@@H](N)Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C27H25N3O5/c1-2-35-27(34)18-8-11-20(12-9-18)30-16-22(26(32)33)21-15-19(10-13-24(21)30)29-25(31)23(28)14-17-6-4-3-5-7-17/h3-13,15-16,23H,2,14,28H2,1H3,(H,29,31)(H,32,33)/t23-/m0/s1
InChIKeyFQUURMQPMXZLOD-QHCPKHFHSA-N
XLogP4.01
TPSA123.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic 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

ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
CID 145446038
5-[(2-amino-3-phenylpropanoyl)amino]-4-ethoxycarbonyl-1-phenylindole-3-carboxylic acid
CID 175012680
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
(2R)-2-amino-N-(3-iodo-4-methylphenyl)-3-phenylpropanamide
CID 78985668
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide;hydrochloride
CID 14837118
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
tert-butyl 4-[(2-amino-3-phenylpropanoyl)amino]benzenecarboperoxoate
CID 174598628
(2S)-2-amino-N-(3-methylphenyl)-3-phenylpropanamide
CID 22691206
2-amino-N-(3-ethoxyphenyl)-3-phenylpropanamide
CID 60927036
(2R)-2-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-3-phenylpropanamide
CID 78984653

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid?
The IUPAC name of 5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid (CID 154487375) is 5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid.
What is the SMILES notation for 5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid?
The canonical SMILES for 5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid is CCOC(=O)c1ccc(-n2cc(C(=O)O)c3cc(NC(=O)[C@@H](N)Cc4ccccc4)ccc32)cc1.
What is the InChIKey of 5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid?
The InChIKey is FQUURMQPMXZLOD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-2-35-27(34)18-8-11-20(12-9-18)30-16-22(26(32)33)21-15-19(10-13-24(21)30)29-25(31)23(28)14-17-6-4-3-5-7-17/h3-13,15-16,23H,2,14,28H2,1H3,(H,29,31)(H,32,33)/t23-/m0/s1.
What are the key properties of 5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid?
5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid has a molecular weight of 471.51 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-1-(4-ethoxycarbonylphenyl)indole-3-carboxylic acid is sourced from PubChem (CID 154487375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).