(2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide

C16H26N2OS — CID 119329650

IUPAC(2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC(C)(C)Cc1ccccc1
InChIInChI=1S/C16H26N2OS/c1-16(2,11-13-7-5-4-6-8-13)12-18-15(19)14(17)9-10-20-3/h4-8,14H,9-12,17H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyIBCQSJHODGRLRV-AWEZNQCLSA-N
MW294.46 g/mol
LogP2.45
Rot. Bonds8

About (2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide (PubChem CID 119329650) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide
PubChem CID119329650
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name(2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCC(C)(C)Cc1ccccc1
InChIInChI=1S/C16H26N2OS/c1-16(2,11-13-7-5-4-6-8-13)12-18-15(19)14(17)9-10-20-3/h4-8,14H,9-12,17H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyIBCQSJHODGRLRV-AWEZNQCLSA-N
XLogP2.45
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfonylbutanamide;hydrochloride
CID 119957521
(2R)-2-amino-N-(2,2-dimethylbutyl)-4-methylsulfanylbutanamide
CID 103461634
(2R)-2-amino-N-(2-methyl-4-phenylbutan-2-yl)-4-methylsulfanylbutanamide
CID 104909056
(2R)-2-amino-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylsulfanylbutanamide
CID 106148043
2-amino-N-[3-(3-chlorophenyl)-2,2-dimethylpropyl]pentanamide
CID 119339882
(2S)-2-amino-N-[2-(4-chlorophenyl)-2-methylpropyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119297358
(2S)-2-amino-N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-methylsulfanylbutanamide
CID 119304508
(2R)-2-amino-4-methylsulfanyl-N-(2-phenylpropan-2-yl)butanamide
CID 114264096
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
(2S)-2-amino-N-[2-methyl-2-(4-methylphenyl)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119318670
(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003561

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide (CID 119329650) is (2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCC(C)(C)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide?
The InChIKey is IBCQSJHODGRLRV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-16(2,11-13-7-5-4-6-8-13)12-18-15(19)14(17)9-10-20-3/h4-8,14H,9-12,17H2,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide has a molecular weight of 294.46 g/mol, XLogP of 2.45, 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-(2,2-dimethyl-3-phenylpropyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 119329650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).