3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid

C12H12ClN3O3 — CID 107809258

IUPAC3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H12ClN3O3/c1-16(5-4-11(17)18)12(19)15-10-3-2-8(7-14)6-9(10)13/h2-3,6H,4-5H2,1H3,(H,15,19)(H,17,18)
InChIKeyZFNJXPWJXOLUBK-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.15
Rot. Bonds4

About 3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid

3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 107809258) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid
PubChem CID107809258
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H12ClN3O3/c1-16(5-4-11(17)18)12(19)15-10-3-2-8(7-14)6-9(10)13/h2-3,6H,4-5H2,1H3,(H,15,19)(H,17,18)
InChIKeyZFNJXPWJXOLUBK-UHFFFAOYSA-N
XLogP2.15
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 104849680
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 107809291
2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid
CID 107809366
3-[(5-bromo-2-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107799746
3-[(3-chloro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61182598
3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
CID 122075057
2-[[2-[(2-chloro-4-cyanophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 107809314
4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 82016572
N-(2-chloro-4-cyanophenyl)-2-methylbenzamide
CID 103799806
(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid
CID 107809286
1-(2-chloro-4-cyanophenyl)-3-(4-cyanophenyl)urea
CID 107808221

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid (CID 107809258) is 3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is ZFNJXPWJXOLUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-16(5-4-11(17)18)12(19)15-10-3-2-8(7-14)6-9(10)13/h2-3,6H,4-5H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid?
3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 281.70 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 107809258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).