sodium (2S)-3-methyl-2-(sulfamoylamino)butanoate

C5H11N2NaO4S — CID 176515650

IUPACsodium (2S)-3-methyl-2-(sulfamoylamino)butanoate
SMILESCC(C)[C@H](NS(N)(=O)=O)C(=O)[O-].[Na+]
InChIInChI=1S/C5H12N2O4S.Na/c1-3(2)4(5(8)9)7-12(6,10)11;/h3-4,7H,1-2H3,(H,8,9)(H2,6,10,11);/q;+1/p-1/t4-;/m0./s1
InChIKeyZSHVSCCSLSCIGX-WCCKRBBISA-M
MW218.21 g/mol
LogP-5.44
Rot. Bonds4

About sodium (2S)-3-methyl-2-(sulfamoylamino)butanoate

sodium (2S)-3-methyl-2-(sulfamoylamino)butanoate (PubChem CID 176515650) has the molecular formula C5H11N2NaO4S and a molecular weight of 218.21 g/mol. Its IUPAC name is sodium (2S)-3-methyl-2-(sulfamoylamino)butanoate.

Molecular Properties

Compound Namesodium (2S)-3-methyl-2-(sulfamoylamino)butanoate
PubChem CID176515650
Molecular FormulaC5H11N2NaO4S
Molecular Weight218.21 g/mol
Exact Mass218.03
IUPAC Namesodium (2S)-3-methyl-2-(sulfamoylamino)butanoate
SMILESCC(C)[C@H](NS(N)(=O)=O)C(=O)[O-].[Na+]
InChIInChI=1S/C5H12N2O4S.Na/c1-3(2)4(5(8)9)7-12(6,10)11;/h3-4,7H,1-2H3,(H,8,9)(H2,6,10,11);/q;+1/p-1/t4-;/m0./s1
InChIKeyZSHVSCCSLSCIGX-WCCKRBBISA-M
XLogP-5.44
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-5.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 7063256
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoate
CID 7314858
(2S)-2-[2-[[(1S)-1-carboxylato-2-methylpropyl]amino]ethylamino]-3-methylbutanoate
CID 100940551
(2S)-3-methyl-2-[(3-methylphenyl)sulfonylamino]butanoate
CID 2241578
2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate
CID 78429212
(2R)-2-[[4-[(E)-2-carboxylatoethenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 6936085
(2S)-1-hydroxy-3-methyl-2-(sulfamoylamino)butane
CID 103736172
(2S)-2-(methanesulfonamido)propanoate
CID 7446977
dilithium;2-methylpropanedioate
CID 87066943
disilver;2-methylpropanedioate
CID 121393244
dilithium bis(2-methylpropanoate)
CID 86626069

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-3-methyl-2-(sulfamoylamino)butanoate?
The IUPAC name of sodium (2S)-3-methyl-2-(sulfamoylamino)butanoate (CID 176515650) is sodium (2S)-3-methyl-2-(sulfamoylamino)butanoate.
What is the SMILES notation for sodium (2S)-3-methyl-2-(sulfamoylamino)butanoate?
The canonical SMILES for sodium (2S)-3-methyl-2-(sulfamoylamino)butanoate is CC(C)[C@H](NS(N)(=O)=O)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-3-methyl-2-(sulfamoylamino)butanoate?
The InChIKey is ZSHVSCCSLSCIGX-WCCKRBBISA-M. The full InChI is InChI=1S/C5H12N2O4S.Na/c1-3(2)4(5(8)9)7-12(6,10)11;/h3-4,7H,1-2H3,(H,8,9)(H2,6,10,11);/q;+1/p-1/t4-;/m0./s1.
What are the key properties of sodium (2S)-3-methyl-2-(sulfamoylamino)butanoate?
sodium (2S)-3-methyl-2-(sulfamoylamino)butanoate has a molecular weight of 218.21 g/mol, XLogP of -5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-3-methyl-2-(sulfamoylamino)butanoate is sourced from PubChem (CID 176515650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).