(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid

C12H12BrFN2O5 — CID 107601893

IUPAC(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Nc1c(F)cccc1Br)C(=O)O
InChIInChI=1S/C12H12BrFN2O5/c1-21-9(17)5-8(11(18)19)15-12(20)16-10-6(13)3-2-4-7(10)14/h2-4,8H,5H2,1H3,(H,18,19)(H2,15,16,20)/t8-/m0/s1
InChIKeyMXNCQPXTENYRAD-QMMMGPOBSA-N
MW363.14 g/mol
LogP1.73
Rot. Bonds5

About (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid (PubChem CID 107601893) has the molecular formula C12H12BrFN2O5 and a molecular weight of 363.14 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
PubChem CID107601893
Molecular FormulaC12H12BrFN2O5
Molecular Weight363.14 g/mol
Exact Mass361.99
IUPAC Name(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Nc1c(F)cccc1Br)C(=O)O
InChIInChI=1S/C12H12BrFN2O5/c1-21-9(17)5-8(11(18)19)15-12(20)16-10-6(13)3-2-4-7(10)14/h2-4,8H,5H2,1H3,(H,18,19)(H2,15,16,20)/t8-/m0/s1
InChIKeyMXNCQPXTENYRAD-QMMMGPOBSA-N
XLogP1.73
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005952
2-[(2-bromo-6-fluorophenyl)carbamoylamino]propanoic acid
CID 107601919
3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 107601941
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699
(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307348
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307321
2-[(2,6-dibromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107601798
(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107601668
(2S)-4-methoxy-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63307009
2-[(2,6-difluorophenyl)carbamoylamino]hexanoic acid
CID 61194249
(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63303756
(2S)-2-[(2-iodophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid (CID 107601893) is (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)Nc1c(F)cccc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is MXNCQPXTENYRAD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12BrFN2O5/c1-21-9(17)5-8(11(18)19)15-12(20)16-10-6(13)3-2-4-7(10)14/h2-4,8H,5H2,1H3,(H,18,19)(H2,15,16,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 363.14 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-6-fluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 107601893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).