(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid

C16H16ClN3O3 — CID 130323263

IUPAC(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C16H16ClN3O3/c17-11-3-7-13(8-4-11)20-16(23)19-12-5-1-10(2-6-12)9-14(18)15(21)22/h1-8,14H,9,18H2,(H,21,22)(H2,19,20,23)/t14-/m0/s1
InChIKeyBNJFACARFRNFFP-AWEZNQCLSA-N
MW333.78 g/mol
LogP2.94
Rot. Bonds5

About (2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid

(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid (PubChem CID 130323263) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
PubChem CID130323263
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C16H16ClN3O3/c17-11-3-7-13(8-4-11)20-16(23)19-12-5-1-10(2-6-12)9-14(18)15(21)22/h1-8,14H,9,18H2,(H,21,22)(H2,19,20,23)/t14-/m0/s1
InChIKeyBNJFACARFRNFFP-AWEZNQCLSA-N
XLogP2.94
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]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-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
CID 87167092
(2S)-2-amino-3-[4-(methylcarbamoylamino)phenyl]propanoic acid
CID 66819935
(2S)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 70052884
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 19094367
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid;hydrochloride
CID 70052889
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719
2-amino-3-phenylpropanoic acid;chlorobenzene
CID 174438338
2-amino-3-(4-chlorophenyl)propanoic acid;2-amino-3-methylbutanoic acid
CID 22411398
2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
(2S)-2-amino-3-[4-[(2-amino-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 88968357
(2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid
CID 122404981

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid (CID 130323263) is (2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid is N[C@@H](Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid?
The InChIKey is BNJFACARFRNFFP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c17-11-3-7-13(8-4-11)20-16(23)19-12-5-1-10(2-6-12)9-14(18)15(21)22/h1-8,14H,9,18H2,(H,21,22)(H2,19,20,23)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid has a molecular weight of 333.78 g/mol, XLogP of 2.94, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 130323263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).