(2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid

C13H16ClN3O4 — CID 107826878

IUPAC(2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)N[C@H](CC(N)=O)C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O4/c1-7(8-3-2-4-9(14)5-8)16-13(21)17-10(12(19)20)6-11(15)18/h2-5,7,10H,6H2,1H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t7?,10-/m1/s1
InChIKeyAVNXLNIGNNVVJK-OMNKOJBGSA-N
MW313.74 g/mol
LogP1.03
Rot. Bonds6

About (2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 107826878) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is (2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
PubChem CID107826878
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name(2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCC(NC(=O)N[C@H](CC(N)=O)C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O4/c1-7(8-3-2-4-9(14)5-8)16-13(21)17-10(12(19)20)6-11(15)18/h2-5,7,10H,6H2,1H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t7?,10-/m1/s1
InChIKeyAVNXLNIGNNVVJK-OMNKOJBGSA-N
XLogP1.03
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718308
(2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid
CID 107566512
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea
CID 42952666
2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid
CID 79815010
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
1-[1-(3-chlorophenyl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437923
(2S)-3-hydroxy-2-(1-phenylethylcarbamoylamino)propanoic acid
CID 61189105
3-amino-N-[1-(3-chlorophenyl)ethyl]butanamide;hydrochloride
CID 119685358
2-acetamido-3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propanoic acid
CID 81372439
(2R)-4-amino-2-[1-(2-fluorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107826890
2-acetamido-3-[1-(3-chlorophenyl)ethylamino]propanoic acid
CID 64583466

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid (CID 107826878) is (2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid is CC(NC(=O)N[C@H](CC(N)=O)C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of (2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is AVNXLNIGNNVVJK-OMNKOJBGSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-7(8-3-2-4-9(14)5-8)16-13(21)17-10(12(19)20)6-11(15)18/h2-5,7,10H,6H2,1H3,(H2,15,18)(H,19,20)(H2,16,17,21)/t7?,10-/m1/s1.
What are the key properties of (2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 313.74 g/mol, XLogP of 1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107826878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).