(2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid

C12H13ClFN3O4 — CID 63717193

IUPAC(2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)NCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H13ClFN3O4/c13-7-3-6(1-2-8(7)14)5-16-12(21)17-9(11(19)20)4-10(15)18/h1-3,9H,4-5H2,(H2,15,18)(H,19,20)(H2,16,17,21)/t9-/m0/s1
InChIKeyMAZIQVZZAMDQEB-VIFPVBQESA-N
MW317.70 g/mol
LogP0.61
Rot. Bonds6

About (2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 63717193) has the molecular formula C12H13ClFN3O4 and a molecular weight of 317.70 g/mol. Its IUPAC name is (2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID63717193
Molecular FormulaC12H13ClFN3O4
Molecular Weight317.70 g/mol
Exact Mass317.06
IUPAC Name(2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)NCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H13ClFN3O4/c13-7-3-6(1-2-8(7)14)5-16-12(21)17-9(11(19)20)4-10(15)18/h1-3,9H,4-5H2,(H2,15,18)(H,19,20)(H2,16,17,21)/t9-/m0/s1
InChIKeyMAZIQVZZAMDQEB-VIFPVBQESA-N
XLogP0.61
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61192320
(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63715060
(2R)-4-amino-2-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107826029
(2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827847
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
(2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid
CID 69109772
(2R)-4-amino-2-[(4-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827471
(2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid
CID 61142148
4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid (CID 63717193) is (2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)NCc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is MAZIQVZZAMDQEB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13ClFN3O4/c13-7-3-6(1-2-8(7)14)5-16-12(21)17-9(11(19)20)4-10(15)18/h1-3,9H,4-5H2,(H2,15,18)(H,19,20)(H2,16,17,21)/t9-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 317.70 g/mol, XLogP of 0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63717193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).