(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid

C12H13ClN2O2 — CID 155104980

IUPAC(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
SMILESCn1cc(C[C@@H](NCl)C(=O)O)c2ccccc21
InChIInChI=1S/C12H13ClN2O2/c1-15-7-8(6-10(14-13)12(16)17)9-4-2-3-5-11(9)15/h2-5,7,10,14H,6H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyVCWFYWJILUNIHH-SNVBAGLBSA-N
MW252.70 g/mol
LogP1.92
Rot. Bonds4

About (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid

(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid (PubChem CID 155104980) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
PubChem CID155104980
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
SMILESCn1cc(C[C@@H](NCl)C(=O)O)c2ccccc21
InChIInChI=1S/C12H13ClN2O2/c1-15-7-8(6-10(14-13)12(16)17)9-4-2-3-5-11(9)15/h2-5,7,10,14H,6H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyVCWFYWJILUNIHH-SNVBAGLBSA-N
XLogP1.92
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-(chloroamino)-3-(1-methylindol-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

(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126498928
fermium;(2S)-3-(1-methylindol-3-yl)-2-(oxomethylamino)propanoic acid
CID 168915547
(2R)-2-[(2-aminoacetyl)amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483330
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
2-[(1-methylindol-3-yl)methylamino]pentanoic acid
CID 65054985
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126482760
(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483037

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid (CID 155104980) is (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid is Cn1cc(C[C@@H](NCl)C(=O)O)c2ccccc21.
What is the InChIKey of (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid?
The InChIKey is VCWFYWJILUNIHH-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-15-7-8(6-10(14-13)12(16)17)9-4-2-3-5-11(9)15/h2-5,7,10,14H,6H2,1H3,(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid?
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid has a molecular weight of 252.70 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 155104980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).