(2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid

C10H11FN2O6S — CID 134157558

IUPAC(2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid
SMILESC1=CC(=CC=C1F)S(=O)(=O)NC([C@@H](C(=O)O)N)C(=O)O
InChIInChI=1S/C10H11FN2O6S/c11-5-1-3-6(4-2-5)20(18,19)13-8(10(16)17)7(12)9(14)15/h1-4,7-8,13H,12H2,(H,14,15)(H,16,17)/t7-,8?/m0/s1
InChIKeySHOWNKVGAYTRRR-JAMMHHFISA-N
MW306.27 g/mol
LogP-3.00
Rot. Bonds6

About (2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid

(2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid (PubChem CID 134157558) has the molecular formula C10H11FN2O6S and a molecular weight of 306.27 g/mol. Its IUPAC name is (2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid
PubChem CID134157558
Molecular FormulaC10H11FN2O6S
Molecular Weight306.27 g/mol
Exact Mass306.03
IUPAC Name(2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid
SMILESC1=CC(=CC=C1F)S(=O)(=O)NC([C@@H](C(=O)O)N)C(=O)O
InChIInChI=1S/C10H11FN2O6S/c11-5-1-3-6(4-2-5)20(18,19)13-8(10(16)17)7(12)9(14)15/h1-4,7-8,13H,12H2,(H,14,15)(H,16,17)/t7-,8?/m0/s1
InChIKeySHOWNKVGAYTRRR-JAMMHHFISA-N
XLogP-3.00
TPSA155.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity469

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 5-3.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-Fluorophenylsulfonamido)acetic acid
CID 730269
4-(4-Fluorobenzenesulfonamido)butanoic acid
CID 2248043
2-Benzenesulfonamidopropanoic acid
CID 362838
3-Benzenesulfonamidopropanoic acid
CID 417017
2-Benzenesulfonamido-3-methylbutanoic acid
CID 2731158
3-(4-Fluorobenzenesulfonamido)propanoic acid
CID 757411
(S)-2-(phenylsulfonamido)propanoic acid
CID 7114743
N-((2-Fluorophenyl)sulfonyl)glycine
CID 697744
2-{[(4-Fluorophenyl)sulfonyl]amino}propanoic acid
CID 2774751
(3S)-3-benzenesulfonamido-4-oxobutanoic acid
CID 15888279
(2S)-2-amino-3-[(3,4-difluorophenyl)sulfonylamino]butanedioic acid
CID 134131963
(2S,3S)-2-amino-3-(benzenesulfonamido)butanedioic acid
CID 134149488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid?
The IUPAC name of (2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid (CID 134157558) is (2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid?
The canonical SMILES for (2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid is C1=CC(=CC=C1F)S(=O)(=O)NC([C@@H](C(=O)O)N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid?
The InChIKey is SHOWNKVGAYTRRR-JAMMHHFISA-N. The full InChI is InChI=1S/C10H11FN2O6S/c11-5-1-3-6(4-2-5)20(18,19)13-8(10(16)17)7(12)9(14)15/h1-4,7-8,13H,12H2,(H,14,15)(H,16,17)/t7-,8?/m0/s1.
What are the key properties of (2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid?
(2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid has a molecular weight of 306.27 g/mol, XLogP of -3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid is sourced from PubChem (CID 134157558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).