(2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide

C10H20N2O2S — CID 54091768

IUPAC(2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide
SMILESCSCC[C@@H](C=O)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C10H20N2O2S/c1-7(2)9(11)10(14)12-8(6-13)4-5-15-3/h6-9H,4-5,11H2,1-3H3,(H,12,14)/t8-,9-/m0/s1
InChIKeyWHVJMMBLSLRBGW-IUCAKERBSA-N
MW232.35 g/mol
LogP0.41
Rot. Bonds7

About (2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide

(2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide (PubChem CID 54091768) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide
PubChem CID54091768
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name(2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide
SMILESCSCC[C@@H](C=O)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C10H20N2O2S/c1-7(2)9(11)10(14)12-8(6-13)4-5-15-3/h6-9H,4-5,11H2,1-3H3,(H,12,14)/t8-,9-/m0/s1
InChIKeyWHVJMMBLSLRBGW-IUCAKERBSA-N
XLogP0.41
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R)-2-amino-4-methylsulfanyl-N-[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide
CID 89085990
(2S)-2-amino-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]-3-methylbutanamide
CID 56637055
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73351643
(2R)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 92510313
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18232510
(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 54311045
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 91597778
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 145458997
(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 173062166
(2S,3R)-2-amino-3-hydroxy-4-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanamide
CID 173121896
N-(4-methylsulfanyl-1-oxobutan-2-yl)formamide
CID 78202361
2-amino-N-(5-methylsulfanylpent-1-en-3-yl)-3-(2-oxoethyldisulfanyl)propanamide
CID 88946248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide (CID 54091768) is (2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide is CSCC[C@@H](C=O)NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide?
The InChIKey is WHVJMMBLSLRBGW-IUCAKERBSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-7(2)9(11)10(14)12-8(6-13)4-5-15-3/h6-9H,4-5,11H2,1-3H3,(H,12,14)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide?
(2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide has a molecular weight of 232.35 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide is sourced from PubChem (CID 54091768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).