(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid

C12H12F2N2O5 — CID 63307348

IUPAC(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H12F2N2O5/c1-21-10(17)5-9(11(18)19)16-12(20)15-8-3-2-6(13)4-7(8)14/h2-4,9H,5H2,1H3,(H,18,19)(H2,15,16,20)/t9-/m0/s1
InChIKeyOVOAQMFFQGHLGM-VIFPVBQESA-N
MW302.23 g/mol
LogP1.10
Rot. Bonds5

About (2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63307348) has the molecular formula C12H12F2N2O5 and a molecular weight of 302.23 g/mol. Its IUPAC name is (2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
PubChem CID63307348
Molecular FormulaC12H12F2N2O5
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H12F2N2O5/c1-21-10(17)5-9(11(18)19)16-12(20)15-8-3-2-6(13)4-7(8)14/h2-4,9H,5H2,1H3,(H,18,19)(H2,15,16,20)/t9-/m0/s1
InChIKeyOVOAQMFFQGHLGM-VIFPVBQESA-N
XLogP1.10
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 60828611
2-[(2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 43288482
2-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81084747
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307321
(2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307229
1-(2,4-difluorophenyl)-3-pentan-3-ylurea
CID 6469007
(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 107601893
4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid
CID 115164947
(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63303756
(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-N-ethylpropanamide
CID 92541927
(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63307009
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716082

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid (CID 63307348) is (2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)Nc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is OVOAQMFFQGHLGM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12F2N2O5/c1-21-10(17)5-9(11(18)19)16-12(20)15-8-3-2-6(13)4-7(8)14/h2-4,9H,5H2,1H3,(H,18,19)(H2,15,16,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 302.23 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63307348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).