(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid

C12H16ClNO2 — CID 122038931

IUPAC(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid
SMILESCC(Cc1cccc(Cl)c1)N[C@@H](C)C(=O)O
InChIInChI=1S/C12H16ClNO2/c1-8(14-9(2)12(15)16)6-10-4-3-5-11(13)7-10/h3-5,7-9,14H,6H2,1-2H3,(H,15,16)/t8?,9-/m0/s1
InChIKeyMUSPHXOBRFCPJN-GKAPJAKFSA-N
MW241.72 g/mol
LogP2.33
Rot. Bonds5

About (2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid

(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid (PubChem CID 122038931) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is (2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid
PubChem CID122038931
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid
SMILESCC(Cc1cccc(Cl)c1)N[C@@H](C)C(=O)O
InChIInChI=1S/C12H16ClNO2/c1-8(14-9(2)12(15)16)6-10-4-3-5-11(13)7-10/h3-5,7-9,14H,6H2,1-2H3,(H,15,16)/t8?,9-/m0/s1
InChIKeyMUSPHXOBRFCPJN-GKAPJAKFSA-N
XLogP2.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]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

2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid
CID 66173510
(2S)-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 70500671
N-[1-(3-chlorophenyl)propan-2-yl]-4-methylpentan-2-amine
CID 43694863
N-[1-(3-chlorophenyl)propan-2-yl]-2-(methylamino)propanamide
CID 62637658
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)propan-2-yl]propan-1-amine
CID 43694879
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
N-[1-(3-chlorophenyl)propan-2-yl]pentan-2-amine
CID 43694851
(E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
CID 54867885
(2R)-2-[[4-(3-chloroanilino)-4-oxobutan-2-yl]amino]propanoic acid
CID 122038165
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-phenylpropan-2-amine
CID 81366808
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid?
The IUPAC name of (2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid (CID 122038931) is (2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid?
The canonical SMILES for (2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid is CC(Cc1cccc(Cl)c1)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid?
The InChIKey is MUSPHXOBRFCPJN-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(14-9(2)12(15)16)6-10-4-3-5-11(13)7-10/h3-5,7-9,14H,6H2,1-2H3,(H,15,16)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid?
(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid has a molecular weight of 241.72 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid is sourced from PubChem (CID 122038931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).