(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid

C18H20N2O3 — CID 943707

IUPAC(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESCc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1C
InChIInChI=1S/C18H20N2O3/c1-12-8-9-15(10-13(12)2)19-18(23)20-16(17(21)22)11-14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1
InChIKeyZEKQNQDNJUREEV-INIZCTEOSA-N
MW312.37 g/mol
LogP3.12
Rot. Bonds5

About (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid

(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid (PubChem CID 943707) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
PubChem CID943707
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESCc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1C
InChIInChI=1S/C18H20N2O3/c1-12-8-9-15(10-13(12)2)19-18(23)20-16(17(21)22)11-14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1
InChIKeyZEKQNQDNJUREEV-INIZCTEOSA-N
XLogP3.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
2-[(3,4-dimethylphenyl)carbamoylamino]pentanedioic acid
CID 61189965
3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
CID 3763107
2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 3810031
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289
2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4032418
(2S)-5-amino-2-[(3,4-dimethylphenyl)carbamoylamino]-5-oxopentanoic acid
CID 61191311
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 5126450
2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 142875212

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid (CID 943707) is (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid is Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1C.
What is the InChIKey of (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is ZEKQNQDNJUREEV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12-8-9-15(10-13(12)2)19-18(23)20-16(17(21)22)11-14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid?
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 943707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).