(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid

C9H16N2O4S — CID 135045368

IUPAC(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-4(2)6(10)8(13)11-5(3-16)7(12)9(14)15/h4-6,16H,3,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-/m0/s1
InChIKeyLUKOWQIWLQSKMG-WDSKDSINSA-N
MW248.30 g/mol
LogP-0.96
Rot. Bonds6

About (3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid

(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid (PubChem CID 135045368) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid
PubChem CID135045368
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-4(2)6(10)8(13)11-5(3-16)7(12)9(14)15/h4-6,16H,3,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-/m0/s1
InChIKeyLUKOWQIWLQSKMG-WDSKDSINSA-N
XLogP-0.96
TPSA109.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 145458879
2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid
CID 18218245
2-amino-N-[1-[(1-amino-3-hydroxy-1-oxobutan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-methylbutanamide
CID 174671136
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107825208
2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18224176
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18232414
(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 134827077
(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 46175346
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate
CID 101237851
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18224466
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 87647599
(2S)-2-[(2-amino-3-methylbutanoyl)amino]hexanoic acid
CID 107147000

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid?
The IUPAC name of (3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid (CID 135045368) is (3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid is CC(C)[C@H](N)C(=O)N[C@@H](CS)C(=O)C(=O)O.
What is the InChIKey of (3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid?
The InChIKey is LUKOWQIWLQSKMG-WDSKDSINSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-4(2)6(10)8(13)11-5(3-16)7(12)9(14)15/h4-6,16H,3,10H2,1-2H3,(H,11,13)(H,14,15)/t5-,6-/m0/s1.
What are the key properties of (3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid?
(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid has a molecular weight of 248.30 g/mol, XLogP of -0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-oxo-4-sulfanylbutanoic acid is sourced from PubChem (CID 135045368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).