(2R,3S)-2-(2-methylpropyl)-3-(quinolin-2-ylsulfonylamino)butanedioic acid

C17H20N2O6S — CID 57324807

IUPAC(2R,3S)-2-(2-methylpropyl)-3-(quinolin-2-ylsulfonylamino)butanedioic acid
SMILESCC(C)C[C@@H](C(=O)O)[C@H](NS(=O)(=O)c1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C17H20N2O6S/c1-10(2)9-12(16(20)21)15(17(22)23)19-26(24,25)14-8-7-11-5-3-4-6-13(11)18-14/h3-8,10,12,15,19H,9H2,1-2H3,(H,20,21)(H,22,23)/t12-,15+/m1/s1
InChIKeyYWEOYSRSYXLIEH-DOMZBBRYSA-N
MW380.42 g/mol
LogP1.71
Rot. Bonds8

About (2R,3S)-2-(2-methylpropyl)-3-(quinolin-2-ylsulfonylamino)butanedioic acid

(2R,3S)-2-(2-methylpropyl)-3-(quinolin-2-ylsulfonylamino)butanedioic acid (PubChem CID 57324807) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is (2R,3S)-2-(2-methylpropyl)-3-(quinolin-2-ylsulfonylamino)butanedioic acid.

Molecular Properties

Compound Name(2R,3S)-2-(2-methylpropyl)-3-(quinolin-2-ylsulfonylamino)butanedioic acid
PubChem CID57324807
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name(2R,3S)-2-(2-methylpropyl)-3-(quinolin-2-ylsulfonylamino)butanedioic acid
SMILESCC(C)C[C@@H](C(=O)O)[C@H](NS(=O)(=O)c1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C17H20N2O6S/c1-10(2)9-12(16(20)21)15(17(22)23)19-26(24,25)14-8-7-11-5-3-4-6-13(11)18-14/h3-8,10,12,15,19H,9H2,1-2H3,(H,20,21)(H,22,23)/t12-,15+/m1/s1
InChIKeyYWEOYSRSYXLIEH-DOMZBBRYSA-N
XLogP1.71
TPSA133.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
2-(trichloromethylsulfonyl)quinoline
CID 20582659
tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate
CID 67110207
3-methyl-2-(quinoline-2-carbonylamino)pentanoic acid
CID 16795877
methyl 4-methyl-2-quinolin-2-ylpentanoate
CID 174662465
2-[(2-ethoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 122067850
(2R)-2-quinolin-2-ylsulfanylpropanoic acid
CID 950909
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708
tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate
CID 67110179
3-methyl-2-(quinolin-2-ylmethylamino)butanamide
CID 103699285
2-sulfosulfonylquinoline
CID 175503554

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2-methylpropyl)-3-(quinolin-2-ylsulfonylamino)butanedioic acid?
The IUPAC name of (2R,3S)-2-(2-methylpropyl)-3-(quinolin-2-ylsulfonylamino)butanedioic acid (CID 57324807) is (2R,3S)-2-(2-methylpropyl)-3-(quinolin-2-ylsulfonylamino)butanedioic acid.
What is the SMILES notation for (2R,3S)-2-(2-methylpropyl)-3-(quinolin-2-ylsulfonylamino)butanedioic acid?
The canonical SMILES for (2R,3S)-2-(2-methylpropyl)-3-(quinolin-2-ylsulfonylamino)butanedioic acid is CC(C)C[C@@H](C(=O)O)[C@H](NS(=O)(=O)c1ccc2ccccc2n1)C(=O)O.
What is the InChIKey of (2R,3S)-2-(2-methylpropyl)-3-(quinolin-2-ylsulfonylamino)butanedioic acid?
The InChIKey is YWEOYSRSYXLIEH-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-10(2)9-12(16(20)21)15(17(22)23)19-26(24,25)14-8-7-11-5-3-4-6-13(11)18-14/h3-8,10,12,15,19H,9H2,1-2H3,(H,20,21)(H,22,23)/t12-,15+/m1/s1.
What are the key properties of (2R,3S)-2-(2-methylpropyl)-3-(quinolin-2-ylsulfonylamino)butanedioic acid?
(2R,3S)-2-(2-methylpropyl)-3-(quinolin-2-ylsulfonylamino)butanedioic acid has a molecular weight of 380.42 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2-methylpropyl)-3-(quinolin-2-ylsulfonylamino)butanedioic acid is sourced from PubChem (CID 57324807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).