3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid

C11H10ClN3O4 — CID 107809378

IUPAC3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESN#Cc1ccc(NC(=O)NCC(O)C(=O)O)c(Cl)c1
InChIInChI=1S/C11H10ClN3O4/c12-7-3-6(4-13)1-2-8(7)15-11(19)14-5-9(16)10(17)18/h1-3,9,16H,5H2,(H,17,18)(H2,14,15,19)
InChIKeyWCYLXTKSUSDGBS-UHFFFAOYSA-N
MW283.67 g/mol
LogP0.78
Rot. Bonds4

About 3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid

3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 107809378) has the molecular formula C11H10ClN3O4 and a molecular weight of 283.67 g/mol. Its IUPAC name is 3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID107809378
Molecular FormulaC11H10ClN3O4
Molecular Weight283.67 g/mol
Exact Mass283.04
IUPAC Name3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESN#Cc1ccc(NC(=O)NCC(O)C(=O)O)c(Cl)c1
InChIInChI=1S/C11H10ClN3O4/c12-7-3-6(4-13)1-2-8(7)15-11(19)14-5-9(16)10(17)18/h1-3,9,16H,5H2,(H,17,18)(H2,14,15,19)
InChIKeyWCYLXTKSUSDGBS-UHFFFAOYSA-N
XLogP0.78
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.67
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840545
3-[(2-bromo-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107792120
(2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107839593
3-[(5-chloro-2-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166765
2-hydroxy-3-[(2,4,5-trichlorophenyl)carbamoylamino]propanoic acid
CID 66166112
2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 107809314
(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid
CID 107809286
4-amino-2-[(2-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107809371
1-(2-chloro-4-cyanophenyl)-3-(4-cyanophenyl)urea
CID 107808221
1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107809312
(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid
CID 107809363
1-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)urea
CID 107808212

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid (CID 107809378) is 3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid is N#Cc1ccc(NC(=O)NCC(O)C(=O)O)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is WCYLXTKSUSDGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O4/c12-7-3-6(4-13)1-2-8(7)15-11(19)14-5-9(16)10(17)18/h1-3,9,16H,5H2,(H,17,18)(H2,14,15,19).
What are the key properties of 3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid?
3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 283.67 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107809378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).