(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid

C11H13FN2O5S — CID 61141616

IUPAC(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
SMILESCc1ccc(F)cc1S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C11H13FN2O5S/c1-6-2-3-7(12)4-9(6)20(18,19)14-8(11(16)17)5-10(13)15/h2-4,8,14H,5H2,1H3,(H2,13,15)(H,16,17)/t8-/m0/s1
InChIKeyKVQBPTQVDSGJFC-QMMMGPOBSA-N
MW304.30 g/mol
LogP-0.26
Rot. Bonds6

About (2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid (PubChem CID 61141616) has the molecular formula C11H13FN2O5S and a molecular weight of 304.30 g/mol. Its IUPAC name is (2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
PubChem CID61141616
Molecular FormulaC11H13FN2O5S
Molecular Weight304.30 g/mol
Exact Mass304.05
IUPAC Name(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
SMILESCc1ccc(F)cc1S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C11H13FN2O5S/c1-6-2-3-7(12)4-9(6)20(18,19)14-8(11(16)17)5-10(13)15/h2-4,8,14H,5H2,1H3,(H2,13,15)(H,16,17)/t8-/m0/s1
InChIKeyKVQBPTQVDSGJFC-QMMMGPOBSA-N
XLogP-0.26
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 28828841
4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084160
2-[(5-fluoro-2-methylphenyl)sulfonylamino]pentanoic acid
CID 43631259
2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62480757
(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727
(2R)-4-amino-2-[(3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 30052010
(2S)-5-amino-2-[(2,5-difluorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141194
(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173809
(2R)-4-amino-2-[(4-cyano-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 104935145
(2R)-4-amino-2-[(5-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid
CID 94994061
2-cyclopropyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]acetic acid
CID 62695582
N-(1-bromopropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 114294312

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid (CID 61141616) is (2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid is Cc1ccc(F)cc1S(=O)(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid?
The InChIKey is KVQBPTQVDSGJFC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13FN2O5S/c1-6-2-3-7(12)4-9(6)20(18,19)14-8(11(16)17)5-10(13)15/h2-4,8,14H,5H2,1H3,(H2,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid has a molecular weight of 304.30 g/mol, XLogP of -0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 61141616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).