(2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide

C16H26N2OS — CID 104907286

IUPAC(2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
SMILESCSCC[C@@H](N)C(=O)NC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H26N2OS/c1-11(2)13-5-7-14(8-6-13)12(3)18-16(19)15(17)9-10-20-4/h5-8,11-12,15H,9-10,17H2,1-4H3,(H,18,19)/t12?,15-/m1/s1
InChIKeyJCNCNKSBKWCDKX-WPZCJLIBSA-N
MW294.46 g/mol
LogP3.07
Rot. Bonds7

About (2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide

(2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide (PubChem CID 104907286) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is (2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
PubChem CID104907286
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name(2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
SMILESCSCC[C@@H](N)C(=O)NC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H26N2OS/c1-11(2)13-5-7-14(8-6-13)12(3)18-16(19)15(17)9-10-20-4/h5-8,11-12,15H,9-10,17H2,1-4H3,(H,18,19)/t12?,15-/m1/s1
InChIKeyJCNCNKSBKWCDKX-WPZCJLIBSA-N
XLogP3.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119269302
2-amino-4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)butanamide;hydrochloride
CID 119269340
(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide
CID 119288564
2-amino-N-[1-(4-propan-2-ylphenyl)ethyl]pentanamide;hydrochloride
CID 119269406
(2S)-2-amino-4-methylsulfanyl-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]butanamide;hydrochloride
CID 119303255
(2S)-2-amino-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-4-methylsulfanylbutanamide
CID 119295849
(2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 81405060
(2S)-2-amino-N-[1-(4-methyl-3-nitrophenyl)ethyl]-4-methylsulfanylbutanamide
CID 119344138
(2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
CID 104907254
(2R)-2-amino-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104908821
(2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride
CID 119322592
(2R)-2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutanamide
CID 104907136

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide (CID 104907286) is (2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide is CSCC[C@@H](N)C(=O)NC(C)c1ccc(C(C)C)cc1.
What is the InChIKey of (2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide?
The InChIKey is JCNCNKSBKWCDKX-WPZCJLIBSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-11(2)13-5-7-14(8-6-13)12(3)18-16(19)15(17)9-10-20-4/h5-8,11-12,15H,9-10,17H2,1-4H3,(H,18,19)/t12?,15-/m1/s1.
What are the key properties of (2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide?
(2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide has a molecular weight of 294.46 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 104907286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).