(2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid

C12H13F2N3O4 — CID 107827847

IUPAC(2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)NCc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C12H13F2N3O4/c13-7-1-2-8(14)6(3-7)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-/m1/s1
InChIKeyFOVYTPZYZUSAMD-SECBINFHSA-N
MW301.25 g/mol
LogP0.09
Rot. Bonds6

About (2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 107827847) has the molecular formula C12H13F2N3O4 and a molecular weight of 301.25 g/mol. Its IUPAC name is (2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID107827847
Molecular FormulaC12H13F2N3O4
Molecular Weight301.25 g/mol
Exact Mass301.09
IUPAC Name(2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)NCc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C12H13F2N3O4/c13-7-1-2-8(14)6(3-7)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-/m1/s1
InChIKeyFOVYTPZYZUSAMD-SECBINFHSA-N
XLogP0.09
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-amino-2-[(4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63715060
(2R)-4-amino-2-[(3-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107826029
(2S)-4-amino-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63717193
4-amino-2-[(2-methoxyphenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61181353
4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61192320
2-cyclopropyl-2-[(2,5-difluorophenyl)methylcarbamoylamino]acetic acid
CID 63792258
4-amino-2-(benzylcarbamoylamino)-4-oxobutanoic acid
CID 61183397
(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716082
(2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107828411
(2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid
CID 61142148

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid (CID 107827847) is (2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)NCc1cc(F)ccc1F)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is FOVYTPZYZUSAMD-SECBINFHSA-N. The full InChI is InChI=1S/C12H13F2N3O4/c13-7-1-2-8(14)6(3-7)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-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 301.25 g/mol, XLogP of 0.09, 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-[(2,5-difluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 107827847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).