3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid

C20H18N2O5 — CID 66602411

IUPAC3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid
SMILESO=C(O)C(=O)C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1
InChIInChI=1S/C20H18N2O5/c23-18(20(26)27)17(12-6-2-1-3-7-12)22-16(19(24)25)10-13-11-21-15-9-5-4-8-14(13)15/h1-9,11,16-17,21-22H,10H2,(H,24,25)(H,26,27)/t16-,17?/m0/s1
InChIKeyFYNLQKMSZNSIRT-BHWOMJMDSA-N
MW366.37 g/mol
LogP2.15
Rot. Bonds8

About 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid

3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid (PubChem CID 66602411) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid
PubChem CID66602411
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid
SMILESO=C(O)C(=O)C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1
InChIInChI=1S/C20H18N2O5/c23-18(20(26)27)17(12-6-2-1-3-7-12)22-16(19(24)25)10-13-11-21-15-9-5-4-8-14(13)15/h1-9,11,16-17,21-22H,10H2,(H,24,25)(H,26,27)/t16-,17?/m0/s1
InChIKeyFYNLQKMSZNSIRT-BHWOMJMDSA-N
XLogP2.15
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic 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

2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70019941
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-(1-fluoroprop-2-enylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70118137
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
3-(1H-indol-3-yl)-2-phenylpropanoic acid
CID 71683616
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid
CID 67623773

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid?
The IUPAC name of 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid (CID 66602411) is 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid?
The canonical SMILES for 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid is O=C(O)C(=O)C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1.
What is the InChIKey of 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid?
The InChIKey is FYNLQKMSZNSIRT-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H18N2O5/c23-18(20(26)27)17(12-6-2-1-3-7-12)22-16(19(24)25)10-13-11-21-15-9-5-4-8-14(13)15/h1-9,11,16-17,21-22H,10H2,(H,24,25)(H,26,27)/t16-,17?/m0/s1.
What are the key properties of 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid?
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid has a molecular weight of 366.37 g/mol, XLogP of 2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 66602411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).