(2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid

C7H14N2O6S — CID 104929103

IUPAC(2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid
SMILESCOC(=O)NS(=O)(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C7H14N2O6S/c1-4(2)5(6(10)11)8-16(13,14)9-7(12)15-3/h4-5,8H,1-3H3,(H,9,12)(H,10,11)/t5-/m0/s1
InChIKeyVGYFWHPSJLRFJN-YFKPBYRVSA-N
MW254.26 g/mol
LogP-0.71
Rot. Bonds5

About (2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid

(2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid (PubChem CID 104929103) has the molecular formula C7H14N2O6S and a molecular weight of 254.26 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid
PubChem CID104929103
Molecular FormulaC7H14N2O6S
Molecular Weight254.26 g/mol
Exact Mass254.06
IUPAC Name(2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid
SMILESCOC(=O)NS(=O)(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C7H14N2O6S/c1-4(2)5(6(10)11)8-16(13,14)9-7(12)15-3/h4-5,8H,1-3H3,(H,9,12)(H,10,11)/t5-/m0/s1
InChIKeyVGYFWHPSJLRFJN-YFKPBYRVSA-N
XLogP-0.71
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2~{S})-3-methyl-2-(sulfamoylamino)butanoic acid
CID 28207331
N-(aminosulfonyl)-DL-valine methyl ester
CID 19424464
(2R)-3-methyl-2-(sulfamoylamino)butanoic acid
CID 28207329
(2S)-2-(fluorosulfonylamino)-3-methylbutanoic acid
CID 156632346
(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid
CID 134964133
(2S)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 104977827
(2R)-3-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 104977949
3-Methyl-2-(2,2,2-trifluoroethylsulfamoylamino)butanoic acid
CID 114805238
(2S)-1-hydroxy-3-methyl-1-oxo-2-(sulfinatoamino)butane
CID 10125114
2-Amino-3-methylbutanoic acid;sulfuric acid
CID 23178150
2-(Dimethylsulfamoylamino)-3-methylbutanoic acid
CID 24262922
3-Methyl-2-(sulfamoylamino)butanoic acid
CID 24706187

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid (CID 104929103) is (2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid is COC(=O)NS(=O)(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
The InChIKey is VGYFWHPSJLRFJN-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H14N2O6S/c1-4(2)5(6(10)11)8-16(13,14)9-7(12)15-3/h4-5,8H,1-3H3,(H,9,12)(H,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
(2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid has a molecular weight of 254.26 g/mol, XLogP of -0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 104929103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).