4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid

C12H13F2N3O4 — CID 82801965

IUPAC4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1ccc(F)c(NC(=O)NC(CC(N)=O)C(=O)O)c1F
InChIInChI=1S/C12H13F2N3O4/c1-5-2-3-6(13)10(9(5)14)17-12(21)16-7(11(19)20)4-8(15)18/h2-3,7H,4H2,1H3,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyTTYMKGZJOVDNEG-UHFFFAOYSA-N
MW301.25 g/mol
LogP0.72
Rot. Bonds5

About 4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid

4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 82801965) has the molecular formula C12H13F2N3O4 and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID82801965
Molecular FormulaC12H13F2N3O4
Molecular Weight301.25 g/mol
Exact Mass301.09
IUPAC Name4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
SMILESCc1ccc(F)c(NC(=O)NC(CC(N)=O)C(=O)O)c1F
InChIInChI=1S/C12H13F2N3O4/c1-5-2-3-6(13)10(9(5)14)17-12(21)16-7(11(19)20)4-8(15)18/h2-3,7H,4H2,1H3,(H2,15,18)(H,19,20)(H2,16,17,21)
InChIKeyTTYMKGZJOVDNEG-UHFFFAOYSA-N
XLogP0.72
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82802514
(2R)-4-amino-2-[(2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825937
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716082
(2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid
CID 82819574
(2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825458
(2S)-4-amino-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716068
4-amino-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 66252939
(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699
4-amino-2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61195411
(2S)-4-amino-2-[(4-fluoro-3-methylbenzoyl)amino]-4-oxobutanoic acid
CID 55230934
4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 146503652

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid (CID 82801965) is 4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid is Cc1ccc(F)c(NC(=O)NC(CC(N)=O)C(=O)O)c1F.
What is the InChIKey of 4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is TTYMKGZJOVDNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O4/c1-5-2-3-6(13)10(9(5)14)17-12(21)16-7(11(19)20)4-8(15)18/h2-3,7H,4H2,1H3,(H2,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid?
4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 301.25 g/mol, XLogP of 0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 82801965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).