(2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid

C18H23N3O3 — CID 174607016

IUPAC(2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNC(=O)C1(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCCC1
InChIInChI=1S/C18H23N3O3/c19-17(24)18(8-4-1-5-9-18)21-15(16(22)23)10-12-11-20-14-7-3-2-6-13(12)14/h2-3,6-7,11,15,20-21H,1,4-5,8-10H2,(H2,19,24)(H,22,23)/t15-/m0/s1
InChIKeyQQHHDVWWJOHNNY-HNNXBMFYSA-N
MW329.40 g/mol
LogP1.94
Rot. Bonds6

About (2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 174607016) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID174607016
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNC(=O)C1(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCCC1
InChIInChI=1S/C18H23N3O3/c19-17(24)18(8-4-1-5-9-18)21-15(16(22)23)10-12-11-20-14-7-3-2-6-13(12)14/h2-3,6-7,11,15,20-21H,1,4-5,8-10H2,(H2,19,24)(H,22,23)/t15-/m0/s1
InChIKeyQQHHDVWWJOHNNY-HNNXBMFYSA-N
XLogP1.94
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)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

(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 65465990
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 102048680
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70019941
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528
(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid
CID 67623773
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 174607016) is (2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid is NC(=O)C1(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCCC1.
What is the InChIKey of (2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is QQHHDVWWJOHNNY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O3/c19-17(24)18(8-4-1-5-9-18)21-15(16(22)23)10-12-11-20-14-7-3-2-6-13(12)14/h2-3,6-7,11,15,20-21H,1,4-5,8-10H2,(H2,19,24)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 174607016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).