(2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid

C12H13N3O3 — CID 107799913

IUPAC(2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid
SMILESCc1cccc(NC(=O)N[C@H](C)C(=O)O)c1C#N
InChIInChI=1S/C12H13N3O3/c1-7-4-3-5-10(9(7)6-13)15-12(18)14-8(2)11(16)17/h3-5,8H,1-2H3,(H,16,17)(H2,14,15,18)/t8-/m1/s1
InChIKeyLLBKBVOHFMAOPE-MRVPVSSYSA-N
MW247.25 g/mol
LogP1.46
Rot. Bonds3

About (2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid

(2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid (PubChem CID 107799913) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid
PubChem CID107799913
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name(2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid
SMILESCc1cccc(NC(=O)N[C@H](C)C(=O)O)c1C#N
InChIInChI=1S/C12H13N3O3/c1-7-4-3-5-10(9(7)6-13)15-12(18)14-8(2)11(16)17/h3-5,8H,1-2H3,(H,16,17)(H2,14,15,18)/t8-/m1/s1
InChIKeyLLBKBVOHFMAOPE-MRVPVSSYSA-N
XLogP1.46
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid
CID 107799883
2-amino-N-(2-cyano-3-methylphenyl)propanamide
CID 107804990
3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid
CID 107799956
2-(2-cyano-3-methylanilino)-2-oxoacetic acid
CID 12715815
2-[(2-cyano-3-methylphenyl)carbamoylamino]acetic acid
CID 107799973
(2S)-2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid
CID 28508457
2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid
CID 61190244
1-(2-cyano-3-methylphenyl)-3-ethylurea
CID 103710079
N-(2-cyano-3-methylphenyl)-2-methylpentanamide
CID 113241611
N-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 107805244
(2R)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 54991184
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 28508515

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid (CID 107799913) is (2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid is Cc1cccc(NC(=O)N[C@H](C)C(=O)O)c1C#N.
What is the InChIKey of (2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid?
The InChIKey is LLBKBVOHFMAOPE-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7-4-3-5-10(9(7)6-13)15-12(18)14-8(2)11(16)17/h3-5,8H,1-2H3,(H,16,17)(H2,14,15,18)/t8-/m1/s1.
What are the key properties of (2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid?
(2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 107799913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).