(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid

C11H10ClN3O3 — CID 107809286

IUPAC(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid
SMILESC[C@@H](NC(=O)Nc1ccc(C#N)cc1Cl)C(=O)O
InChIInChI=1S/C11H10ClN3O3/c1-6(10(16)17)14-11(18)15-9-3-2-7(5-13)4-8(9)12/h2-4,6H,1H3,(H,16,17)(H2,14,15,18)/t6-/m1/s1
InChIKeyPXGQEZXBIFJJOE-ZCFIWIBFSA-N
MW267.67 g/mol
LogP1.81
Rot. Bonds3

About (2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid

(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid (PubChem CID 107809286) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid
PubChem CID107809286
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid
SMILESC[C@@H](NC(=O)Nc1ccc(C#N)cc1Cl)C(=O)O
InChIInChI=1S/C11H10ClN3O3/c1-6(10(16)17)14-11(18)15-9-3-2-7(5-13)4-8(9)12/h2-4,6H,1H3,(H,16,17)(H2,14,15,18)/t6-/m1/s1
InChIKeyPXGQEZXBIFJJOE-ZCFIWIBFSA-N
XLogP1.81
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid
CID 107809363
4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107809371
3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107809378
1-(2-chloro-4-cyanophenyl)-3-(4-cyanophenyl)urea
CID 107808221
2-[(2-chlorophenyl)carbamoylamino]propanoic acid
CID 3838662
1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107809312
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
1-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)urea
CID 107808212
(2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide
CID 107808073
4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 80539631
2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 107809314
2-(2-chloro-4-cyanoanilino)-N-cyclopropylpropanamide
CID 113407706

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid (CID 107809286) is (2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid is C[C@@H](NC(=O)Nc1ccc(C#N)cc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid?
The InChIKey is PXGQEZXBIFJJOE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-6(10(16)17)14-11(18)15-9-3-2-7(5-13)4-8(9)12/h2-4,6H,1H3,(H,16,17)(H2,14,15,18)/t6-/m1/s1.
What are the key properties of (2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid?
(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid has a molecular weight of 267.67 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 107809286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).