(2R)-2-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid

C18H20FNO4S — CID 23655713

IUPAC(2R)-2-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO4S/c1-13(2)17(18(21)22)20(12-14-6-4-3-5-7-14)25(23,24)16-10-8-15(19)9-11-16/h3-11,13,17H,12H2,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyNVEOTSPQRXNTEA-QGZVFWFLSA-N
MW365.43 g/mol
LogP3.13
Rot. Bonds7

About (2R)-2-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid

(2R)-2-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 23655713) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is (2R)-2-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID23655713
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Name(2R)-2-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO4S/c1-13(2)17(18(21)22)20(12-14-6-4-3-5-7-14)25(23,24)16-10-8-15(19)9-11-16/h3-11,13,17H,12H2,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyNVEOTSPQRXNTEA-QGZVFWFLSA-N
XLogP3.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Carboxylic acid deriv. A21
CID 23645774
N-(2-phenylethyl)-N-(phenylsulfonyl)glycine
CID 740561
Biphenylsulfonamide carboxylate, 15
CID 24901483
N-benzyl-N-[(4-fluorophenyl)sulfonyl]glycine
CID 757559
2-(N-benzyl-4-methylphenylsulfonamido)acetic acid
CID 294713
4-((N-(4-fluorobenzyl)-4-methylphenylsulfonamido)methyl)-cyclohexanecarboxylic acid
CID 23852834
4-((N-(4-fluorobenzyl)phenylsulfonamido)methyl)-cyclohexanecarboxylic acid
CID 25205186
Carboxylic acid deriv. A9
CID 23645762
N-(2-fluorobenzyl)-N-[(4-methylphenyl)sulfonyl]glycine
CID 888544
2-{[(4-Methylphenyl)sulfonyl](2-phenylethyl)amino}acetic acid
CID 740569
[Benzyl(phenylsulfonyl)amino]acetic acid
CID 561634
Carboxylic acid deriv. A7
CID 23645760

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid (CID 23655713) is (2R)-2-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2R)-2-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is NVEOTSPQRXNTEA-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20FNO4S/c1-13(2)17(18(21)22)20(12-14-6-4-3-5-7-14)25(23,24)16-10-8-15(19)9-11-16/h3-11,13,17H,12H2,1-2H3,(H,21,22)/t17-/m1/s1.
What are the key properties of (2R)-2-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-(4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 23655713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).