(2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid

C13H16ClN3O4 — CID 107826598

IUPAC(2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H16ClN3O4/c1-17(7-8-3-2-4-9(14)5-8)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)/t10-/m1/s1
InChIKeyDATGMAMUTKAGEC-SNVBAGLBSA-N
MW313.74 g/mol
LogP0.81
Rot. Bonds6

About (2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid

(2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid (PubChem CID 107826598) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is (2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
PubChem CID107826598
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name(2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H16ClN3O4/c1-17(7-8-3-2-4-9(14)5-8)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)/t10-/m1/s1
InChIKeyDATGMAMUTKAGEC-SNVBAGLBSA-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-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 61417460
(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909990
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid
CID 156884066
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 61417413
4-amino-2-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 61414780
4-amino-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61422524
(2R)-4-amino-2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826195
4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027344
2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61183896
(2S)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718308
(2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107826878
(2S)-2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826611

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid (CID 107826598) is (2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid is CN(Cc1cccc(Cl)c1)C(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is DATGMAMUTKAGEC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-17(7-8-3-2-4-9(14)5-8)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)/t10-/m1/s1.
What are the key properties of (2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[(3-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 (2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 107826598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).