(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid

C12H11N3O2 — CID 87366528

IUPAC(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
SMILESN#CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C12H11N3O2/c13-7-15-11(12(16)17)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14-15H,5H2,(H,16,17)/t11-/m0/s1
InChIKeyUCIRWZJJUNQWQK-NSHDSACASA-N
MW229.24 g/mol
LogP1.23
Rot. Bonds4

About (2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid

(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 87366528) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is (2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID87366528
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
SMILESN#CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C12H11N3O2/c13-7-15-11(12(16)17)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14-15H,5H2,(H,16,17)/t11-/m0/s1
InChIKeyUCIRWZJJUNQWQK-NSHDSACASA-N
XLogP1.23
TPSA88.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze (2S)-2-(cyanoamino)-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)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
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)-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
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
(2R)-2-(difluoromethylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 29276544
(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid
CID 175828228
2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70019941

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid (CID 87366528) is (2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid is N#CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is UCIRWZJJUNQWQK-NSHDSACASA-N. The full InChI is InChI=1S/C12H11N3O2/c13-7-15-11(12(16)17)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14-15H,5H2,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 229.24 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 87366528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).