(2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid

C8H16N2O6S — CID 104929155

IUPAC(2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid
SMILESCCOC(=O)NS(=O)(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C8H16N2O6S/c1-4-16-8(13)10-17(14,15)9-6(5(2)3)7(11)12/h5-6,9H,4H2,1-3H3,(H,10,13)(H,11,12)/t6-/m1/s1
InChIKeyISTKAPWJLNTRIZ-ZCFIWIBFSA-N
MW268.29 g/mol
LogP-0.32
Rot. Bonds6

About (2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid

(2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid (PubChem CID 104929155) has the molecular formula C8H16N2O6S and a molecular weight of 268.29 g/mol. Its IUPAC name is (2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid
PubChem CID104929155
Molecular FormulaC8H16N2O6S
Molecular Weight268.29 g/mol
Exact Mass268.07
IUPAC Name(2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid
SMILESCCOC(=O)NS(=O)(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C8H16N2O6S/c1-4-16-8(13)10-17(14,15)9-6(5(2)3)7(11)12/h5-6,9H,4H2,1-3H3,(H,10,13)(H,11,12)/t6-/m1/s1
InChIKeyISTKAPWJLNTRIZ-ZCFIWIBFSA-N
XLogP-0.32
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-methyl-2-(2-methylpropylsulfamoylamino)butanoate
CID 127037630
N,N'-Sulfonyl Bis-L-valine Dimethyl Ester
CID 12051191
(2~{S})-3-methyl-2-(sulfamoylamino)butanoic acid
CID 28207331
(2R)-3-methyl-2-(sulfamoylamino)butanoic acid
CID 28207329
(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]sulfamoylamino]-3-methylbutanoic acid
CID 134964133
methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]butanoate
CID 16060444
Methyl 3-methyl-2-(propan-2-ylsulfamoylamino)butanoate
CID 18710159
Methyl 2-[(1-ethoxy-1-oxopropan-2-yl)sulfamoylamino]-3-methylbutanoate
CID 22627927
3-Methyl-2-(sulfamoylamino)butanoic acid
CID 24706187
(2S)-3-methyl-2-(methylsulfamoylamino)butanoic acid
CID 53876274
3-Methyl-2-(methylsulfamoylamino)butanoic acid
CID 76080081
(2S)-2-amino-3-methylbutanoic acid;sulfamide
CID 87183064

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid (CID 104929155) is (2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid is CCOC(=O)NS(=O)(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
The InChIKey is ISTKAPWJLNTRIZ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H16N2O6S/c1-4-16-8(13)10-17(14,15)9-6(5(2)3)7(11)12/h5-6,9H,4H2,1-3H3,(H,10,13)(H,11,12)/t6-/m1/s1.
What are the key properties of (2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
(2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid has a molecular weight of 268.29 g/mol, XLogP of -0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 104929155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).