2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid

C7H13NO6S2 — CID 174703723

IUPAC2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(C(C)=O)S(=O)(=O)O
InChIInChI=1S/C7H13NO6S2/c1-5(9)8(16(12,13)14)6(7(10)11)3-4-15-2/h6H,3-4H2,1-2H3,(H,10,11)(H,12,13,14)
InChIKeyRWJJEVVJQCYVGF-UHFFFAOYSA-N
MW271.32 g/mol
LogP-0.16
Rot. Bonds6

About 2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid

2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid (PubChem CID 174703723) has the molecular formula C7H13NO6S2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid
PubChem CID174703723
Molecular FormulaC7H13NO6S2
Molecular Weight271.32 g/mol
Exact Mass271.02
IUPAC Name2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(C(C)=O)S(=O)(=O)O
InChIInChI=1S/C7H13NO6S2/c1-5(9)8(16(12,13)14)6(7(10)11)3-4-15-2/h6H,3-4H2,1-2H3,(H,10,11)(H,12,13,14)
InChIKeyRWJJEVVJQCYVGF-UHFFFAOYSA-N
XLogP-0.16
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(propan-2-yl)amino]-4-methylsulfanylbutanoic acid
CID 145086397
(2S)-2-[bis(trimethylsilyl)amino]-4-methylsulfanylbutanoic acid
CID 172597175
2-amino-4-methylsulfanylbutanoic acid;sulfuric acid
CID 18780207
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(1-carboxy-3-methylsulfanylpropyl)azanium;iron;sulfuric acid
CID 170847245
2-[ethyl(formyl)amino]-4-methylsulfanylbutanoic acid
CID 63688882
2-[carboxy(propyl)amino]-4-methylsulfanylbutanoic acid
CID 22144137
2-[bis(2,3-dihydroxypropanoyl)amino]-4-methylsulfanylbutanoic acid
CID 87925408
2-amino-4-methylsulfanylbutanoic acid;hydron;iron;sulfuric acid
CID 71301295
(2S)-2-[dodecanoyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 22811828
(2S)-2-[methyl(octyl)amino]-4-methylsulfanylbutanoic acid
CID 22811822
lithium [(1S)-1-carboxy-3-methylsulfanylpropyl]azanide
CID 175914982

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid (CID 174703723) is 2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid is CSCCC(C(=O)O)N(C(C)=O)S(=O)(=O)O.
What is the InChIKey of 2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is RWJJEVVJQCYVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO6S2/c1-5(9)8(16(12,13)14)6(7(10)11)3-4-15-2/h6H,3-4H2,1-2H3,(H,10,11)(H,12,13,14).
What are the key properties of 2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid?
2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 271.32 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(sulfo)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 174703723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).