4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid

C13H16ClN3O4 — CID 61414780

IUPAC4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCN(Cc1ccccc1Cl)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C13H16ClN3O4/c1-17(7-8-4-2-3-5-9(8)14)13(21)16-10(12(19)20)6-11(15)18/h2-5,10H,6-7H2,1H3,(H2,15,18)(H,16,21)(H,19,20)
InChIKeyQIZQTQSXPXNANL-UHFFFAOYSA-N
MW313.74 g/mol
LogP0.81
Rot. Bonds6

About 4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid

4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid (PubChem CID 61414780) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
PubChem CID61414780
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCN(Cc1ccccc1Cl)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C13H16ClN3O4/c1-17(7-8-4-2-3-5-9(8)14)13(21)16-10(12(19)20)6-11(15)18/h2-5,10H,6-7H2,1H3,(H2,15,18)(H,16,21)(H,19,20)
InChIKeyQIZQTQSXPXNANL-UHFFFAOYSA-N
XLogP0.81
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61414825
(2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107826598
(2R)-4-amino-2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826195
1-[(2-chlorophenyl)methyl]-1-methylurea
CID 60703173
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
4-amino-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61422524
(2S)-4-amino-2-[[methyl-(2-methylphenyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63717563
(2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61420011
(2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826008
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 61414586
(2R)-4-amino-2-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 114005644
(2R)-4-amino-2-[[methyl(2-methylpropyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826094

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid (CID 61414780) is 4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid is CN(Cc1ccccc1Cl)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is QIZQTQSXPXNANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-17(7-8-4-2-3-5-9(8)14)13(21)16-10(12(19)20)6-11(15)18/h2-5,10H,6-7H2,1H3,(H2,15,18)(H,16,21)(H,19,20).
What are the key properties of 4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 313.74 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 61414780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).