(2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide

C15H24N2O2S — CID 104984835

IUPAC(2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide
SMILESCC(CCS(C)=O)NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C15H24N2O2S/c1-12(10-11-20(2)19)17-15(18)14(16)9-8-13-6-4-3-5-7-13/h3-7,12,14H,8-11,16H2,1-2H3,(H,17,18)/t12?,14-,20?/m0/s1
InChIKeyMXXQNUAVPNPAIN-JGOZLAPISA-N
MW296.44 g/mol
LogP1.22
Rot. Bonds8

About (2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide

(2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide (PubChem CID 104984835) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide
PubChem CID104984835
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name(2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide
SMILESCC(CCS(C)=O)NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C15H24N2O2S/c1-12(10-11-20(2)19)17-15(18)14(16)9-8-13-6-4-3-5-7-13/h3-7,12,14H,8-11,16H2,1-2H3,(H,17,18)/t12?,14-,20?/m0/s1
InChIKeyMXXQNUAVPNPAIN-JGOZLAPISA-N
XLogP1.22
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid
CID 104984129
(2S)-2-amino-N-(4-hydroxybutan-2-yl)-4-phenylbutanamide
CID 104984748
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
(2S)-2-amino-N-(4-methylsulfanylbutan-2-yl)-4-phenylbutanamide
CID 104984814
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
2-amino-N-(1-methylsulfinylpropan-2-yl)-3-phenylpropanamide
CID 113486466
2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid
CID 91746319
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
2-amino-N-(3-ethylpentan-2-yl)-4-phenylbutanamide
CID 114928414
methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13247012
2-amino-2-phenyl-N-(4-phenylbutan-2-yl)acetamide
CID 61254237
2-amino-4-phenyl-N-prop-2-ynylbutanamide
CID 114925050

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide?
The IUPAC name of (2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide (CID 104984835) is (2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide is CC(CCS(C)=O)NC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide?
The InChIKey is MXXQNUAVPNPAIN-JGOZLAPISA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-12(10-11-20(2)19)17-15(18)14(16)9-8-13-6-4-3-5-7-13/h3-7,12,14H,8-11,16H2,1-2H3,(H,17,18)/t12?,14-,20?/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide?
(2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide has a molecular weight of 296.44 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide is sourced from PubChem (CID 104984835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).