(2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide

C14H22N2O2S — CID 12800380

IUPAC(2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide
SMILESCSCC[C@@H](CO)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H22N2O2S/c1-19-8-7-12(10-17)16-14(18)13(15)9-11-5-3-2-4-6-11/h2-6,12-13,17H,7-10,15H2,1H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyNLGQCGFBVLLAIS-STQMWFEESA-N
MW282.41 g/mol
LogP0.79
Rot. Bonds8

About (2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide

(2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide (PubChem CID 12800380) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide
PubChem CID12800380
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name(2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide
SMILESCSCC[C@@H](CO)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C14H22N2O2S/c1-19-8-7-12(10-17)16-14(18)13(15)9-11-5-3-2-4-6-11/h2-6,12-13,17H,7-10,15H2,1H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyNLGQCGFBVLLAIS-STQMWFEESA-N
XLogP0.79
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18742175
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate
CID 12962730
(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 173062166
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
2-amino-N-(1-hydroxy-3-methoxypropan-2-yl)-3-phenylpropanamide
CID 114155862
(2R)-2-amino-N-(1-hydroxy-3-methoxypropan-2-yl)-3-phenylpropanamide
CID 114155842
3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 19998794
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 19955032
(2S)-2-amino-N-(4-methylsulfanylbutan-2-yl)-4-phenylbutanamide
CID 104984814
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide (CID 12800380) is (2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide is CSCC[C@@H](CO)NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide?
The InChIKey is NLGQCGFBVLLAIS-STQMWFEESA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-19-8-7-12(10-17)16-14(18)13(15)9-11-5-3-2-4-6-11/h2-6,12-13,17H,7-10,15H2,1H3,(H,16,18)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide?
(2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide has a molecular weight of 282.41 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 12800380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).