(2S)-2-acetamido-4-sulfobutanoic acid

C6H11NO6S — CID 154303467

IUPAC(2S)-2-acetamido-4-sulfobutanoic acid
SMILESCC(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C6H11NO6S/c1-4(8)7-5(6(9)10)2-3-14(11,12)13/h5H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12,13)/t5-/m0/s1
InChIKeyODUFHDKUGZFZBR-YFKPBYRVSA-N
MW225.22 g/mol
LogP-1.15
Rot. Bonds5

About (2S)-2-acetamido-4-sulfobutanoic acid

(2S)-2-acetamido-4-sulfobutanoic acid (PubChem CID 154303467) has the molecular formula C6H11NO6S and a molecular weight of 225.22 g/mol. Its IUPAC name is (2S)-2-acetamido-4-sulfobutanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-4-sulfobutanoic acid
PubChem CID154303467
Molecular FormulaC6H11NO6S
Molecular Weight225.22 g/mol
Exact Mass225.03
IUPAC Name(2S)-2-acetamido-4-sulfobutanoic acid
SMILESCC(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C6H11NO6S/c1-4(8)7-5(6(9)10)2-3-14(11,12)13/h5H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12,13)/t5-/m0/s1
InChIKeyODUFHDKUGZFZBR-YFKPBYRVSA-N
XLogP-1.15
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-acetamido-2-hydroxypropanoyl)amino]-4-sulfobutanoic acid
CID 20821778
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
CID 167726879
(2S)-2-(dodecanoylamino)-4-sulfobutanoic acid
CID 99120920
(2R)-2-acetamidopentanedioic acid
CID 161394708
2-acetamidotetracosanoic acid
CID 13224380
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
sodium;(2S)-2-acetamidopentanedioic acid;hydride
CID 174759802
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
2-acetamido-4-methyltellanylbutanoic acid
CID 11108931
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
lithium;(2R)-2-acetamido-3-sulfanylpropanoic acid;hydride
CID 175290404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-sulfobutanoic acid?
The IUPAC name of (2S)-2-acetamido-4-sulfobutanoic acid (CID 154303467) is (2S)-2-acetamido-4-sulfobutanoic acid.
What is the SMILES notation for (2S)-2-acetamido-4-sulfobutanoic acid?
The canonical SMILES for (2S)-2-acetamido-4-sulfobutanoic acid is CC(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-4-sulfobutanoic acid?
The InChIKey is ODUFHDKUGZFZBR-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11NO6S/c1-4(8)7-5(6(9)10)2-3-14(11,12)13/h5H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12,13)/t5-/m0/s1.
What are the key properties of (2S)-2-acetamido-4-sulfobutanoic acid?
(2S)-2-acetamido-4-sulfobutanoic acid has a molecular weight of 225.22 g/mol, XLogP of -1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-sulfobutanoic acid is sourced from PubChem (CID 154303467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).