(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid

C12H16N2O3 — CID 54991355

IUPAC(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid
SMILESCc1ccc(NC(=O)N[C@H](C)C(=O)O)cc1C
InChIInChI=1S/C12H16N2O3/c1-7-4-5-10(6-8(7)2)14-12(17)13-9(3)11(15)16/h4-6,9H,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m1/s1
InChIKeyVCIBIBCVUINVMU-SECBINFHSA-N
MW236.27 g/mol
LogP1.90
Rot. Bonds3

About (2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid

(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid (PubChem CID 54991355) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid
PubChem CID54991355
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid
SMILESCc1ccc(NC(=O)N[C@H](C)C(=O)O)cc1C
InChIInChI=1S/C12H16N2O3/c1-7-4-5-10(6-8(7)2)14-12(17)13-9(3)11(15)16/h4-6,9H,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m1/s1
InChIKeyVCIBIBCVUINVMU-SECBINFHSA-N
XLogP1.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid (CID 54991355) is (2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid is Cc1ccc(NC(=O)N[C@H](C)C(=O)O)cc1C.
What is the InChIKey of (2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid?
The InChIKey is VCIBIBCVUINVMU-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-4-5-10(6-8(7)2)14-12(17)13-9(3)11(15)16/h4-6,9H,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m1/s1.
What are the key properties of (2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid?
(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 54991355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).