(2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid

C13H17NO6S — CID 120660281

IUPAC(2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid
SMILESCc1cc2c(cc1S(=O)(=O)N[C@H](C(=O)O)C(C)C)OCO2
InChIInChI=1S/C13H17NO6S/c1-7(2)12(13(15)16)14-21(17,18)11-5-10-9(4-8(11)3)19-6-20-10/h4-5,7,12,14H,6H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyWJVRWRMLZUWUPY-LBPRGKRZSA-N
MW315.35 g/mol
LogP1.11
Rot. Bonds5

About (2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid

(2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid (PubChem CID 120660281) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid
PubChem CID120660281
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name(2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid
SMILESCc1cc2c(cc1S(=O)(=O)N[C@H](C(=O)O)C(C)C)OCO2
InChIInChI=1S/C13H17NO6S/c1-7(2)12(13(15)16)14-21(17,18)11-5-10-9(4-8(11)3)19-6-20-10/h4-5,7,12,14H,6H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyWJVRWRMLZUWUPY-LBPRGKRZSA-N
XLogP1.11
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid
CID 120660272
(2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid
CID 120782366
(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727
1-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]cyclopropane-1-carboxamide
CID 146146415
(2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate
CID 132776903
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide
CID 25488693
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 107326444
(2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid
CID 122069045
6-methyl-N-(1-piperidin-3-ylethyl)-1,3-benzodioxole-5-sulfonamide
CID 120874806
2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
CID 122067984
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid (CID 120660281) is (2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid is Cc1cc2c(cc1S(=O)(=O)N[C@H](C(=O)O)C(C)C)OCO2.
What is the InChIKey of (2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid?
The InChIKey is WJVRWRMLZUWUPY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-7(2)12(13(15)16)14-21(17,18)11-5-10-9(4-8(11)3)19-6-20-10/h4-5,7,12,14H,6H2,1-3H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid has a molecular weight of 315.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 120660281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).