(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide

C14H20N2O2S — CID 173062166

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCSCC[C@H](N)C(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C14H20N2O2S/c1-19-8-7-13(15)14(18)16-12(10-17)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,15H2,1H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyWMMZZHBVEIQING-STQMWFEESA-N
MW280.39 g/mol
LogP0.99
Rot. Bonds8

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

(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 173062166) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID173062166
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCSCC[C@H](N)C(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C14H20N2O2S/c1-19-8-7-13(15)14(18)16-12(10-17)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,15H2,1H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyWMMZZHBVEIQING-STQMWFEESA-N
XLogP0.99
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylsulfanylbutanamide
CID 155937510
2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
CID 18607776
(2R)-2-amino-4-methylsulfanyl-N-[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide
CID 89085990
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
(2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide
CID 12800380
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 18658342
(3S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 91975438
(2S)-2-amino-N-(1-cyclopropyl-2-phenylethyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119331086
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
(2S)-2-amino-N-(4-methylsulfanylbutan-2-yl)-4-phenylbutanamide
CID 104984814
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57199276

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 173062166) is (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide is CSCC[C@H](N)C(=O)N[C@H](C=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is WMMZZHBVEIQING-STQMWFEESA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-19-8-7-13(15)14(18)16-12(10-17)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,15H2,1H3,(H,16,18)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide?
(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 280.39 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 173062166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).