(2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C21H28N2O6 — CID 18654851

IUPAC(2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(N[C@@H](COc1ccccc1)C(=O)O)C(=O)N1C2CCCCC2C[C@H]1C(=O)O
InChIInChI=1S/C21H28N2O6/c1-13(22-16(20(25)26)12-29-15-8-3-2-4-9-15)19(24)23-17-10-6-5-7-14(17)11-18(23)21(27)28/h2-4,8-9,13-14,16-18,22H,5-7,10-12H2,1H3,(H,25,26)(H,27,28)/t13?,14?,16-,17?,18-/m0/s1
InChIKeyLRWDZYDFIUYNRG-QCHHRXENSA-N
MW404.46 g/mol
LogP1.74
Rot. Bonds8

About (2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 18654851) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is (2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID18654851
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name(2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(N[C@@H](COc1ccccc1)C(=O)O)C(=O)N1C2CCCCC2C[C@H]1C(=O)O
InChIInChI=1S/C21H28N2O6/c1-13(22-16(20(25)26)12-29-15-8-3-2-4-9-15)19(24)23-17-10-6-5-7-14(17)11-18(23)21(27)28/h2-4,8-9,13-14,16-18,22H,5-7,10-12H2,1H3,(H,25,26)(H,27,28)/t13?,14?,16-,17?,18-/m0/s1
InChIKeyLRWDZYDFIUYNRG-QCHHRXENSA-N
XLogP1.74
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-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

(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 58153755
(2S)-1-[(2S)-2-[(1-carboxy-2-phenylethyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67852421
(2S,3aR,7aS)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 45359124
(2R,3aR,6aR)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71751965
(2S)-1-[(2S)-2-[(2-benzylsulfanyl-1-carboxyethyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67852331
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-4-methylpentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 58153785
(2S)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 155075129
(2S,3aR,7aR)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884906
1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid
CID 67789103
(3aS,6aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143503816
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 67187551
(2R,3aS,7aS)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11946759

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 18654851) is (2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(N[C@@H](COc1ccccc1)C(=O)O)C(=O)N1C2CCCCC2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is LRWDZYDFIUYNRG-QCHHRXENSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-13(22-16(20(25)26)12-29-15-8-3-2-4-9-15)19(24)23-17-10-6-5-7-14(17)11-18(23)21(27)28/h2-4,8-9,13-14,16-18,22H,5-7,10-12H2,1H3,(H,25,26)(H,27,28)/t13?,14?,16-,17?,18-/m0/s1.
What are the key properties of (2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 404.46 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(1S)-1-carboxy-2-phenoxyethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 18654851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).