2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid

C8H16N2O4S2 — CID 91746292

IUPAC2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid
SMILESCS(=O)CCC(N)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C8H16N2O4S2/c1-16(14)3-2-5(9)7(11)10-6(4-15)8(12)13/h5-6,15H,2-4,9H2,1H3,(H,10,11)(H,12,13)
InChIKeyALIIKNOKPRXIHH-UHFFFAOYSA-N
MW268.36 g/mol
LogP-1.42
Rot. Bonds7

About 2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid

2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid (PubChem CID 91746292) has the molecular formula C8H16N2O4S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid
PubChem CID91746292
Molecular FormulaC8H16N2O4S2
Molecular Weight268.36 g/mol
Exact Mass268.06
IUPAC Name2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid
SMILESCS(=O)CCC(N)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C8H16N2O4S2/c1-16(14)3-2-5(9)7(11)10-6(4-15)8(12)13/h5-6,15H,2-4,9H2,1H3,(H,10,11)(H,12,13)
InChIKeyALIIKNOKPRXIHH-UHFFFAOYSA-N
XLogP-1.42
TPSA109.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfinylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175845380
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18256285
2-[2-[(2-amino-4-methylsulfinylbutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 91746382
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 19997605
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263853
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18306351
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18304102
2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid
CID 91746319
2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid
CID 18218245
2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18222521
(4S)-4-amino-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455489
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 19999822

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid (CID 91746292) is 2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid is CS(=O)CCC(N)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is ALIIKNOKPRXIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S2/c1-16(14)3-2-5(9)7(11)10-6(4-15)8(12)13/h5-6,15H,2-4,9H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid?
2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 268.36 g/mol, XLogP of -1.42, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylsulfinylbutanoyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 91746292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).