2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid

C13H15ClN2O3 — CID 102669043

IUPAC2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C13H15ClN2O3/c1-2-5-16(8-12(17)18)7-10-4-3-9(13(15)19)6-11(10)14/h2-4,6H,1,5,7-8H2,(H2,15,19)(H,17,18)
InChIKeyPSUKGUNPVKJBCD-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.51
Rot. Bonds7

About 2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid

2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid (PubChem CID 102669043) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid
PubChem CID102669043
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C13H15ClN2O3/c1-2-5-16(8-12(17)18)7-10-4-3-9(13(15)19)6-11(10)14/h2-4,6H,1,5,7-8H2,(H2,15,19)(H,17,18)
InChIKeyPSUKGUNPVKJBCD-UHFFFAOYSA-N
XLogP1.51
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-Chlorobenzoyl)glycine
CID 26009
2-[(3-Chlorophenyl)formamido]acetic acid
CID 448
Methyl 2-[(3-chlorophenyl)carbonylamino]acetate
CID 669189
Acetic acid, 2-((2-chlorobenzoyl)amino)-
CID 177756
2-[(3,4-Dichlorophenyl)formamido]acetic acid
CID 260363
N-(2,4-Dichlorobenzoyl)glycine
CID 731352
Glycine, N-(2-chlorobenzoyl)-, methyl ester
CID 531380
2-[(2-Chlorophenyl)formamido]propanoic acid
CID 2787609
2-[(3-Chlorobenzoyl)amino]-4-methylpentanoic acid
CID 3561804
(2S)-2-[(3-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 1474188
2-[(2-Chloro-6-fluorophenyl)formamido]acetic acid
CID 2731829
2-((2,3-Dichlorophenyl)formamido)propanoic acid
CID 20117642

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid (CID 102669043) is 2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of 2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is PSUKGUNPVKJBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-2-5-16(8-12(17)18)7-10-4-3-9(13(15)19)6-11(10)14/h2-4,6H,1,5,7-8H2,(H2,15,19)(H,17,18).
What are the key properties of 2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid?
2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 282.73 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 102669043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).