(2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide

C16H26N2O2S — CID 104907254

IUPAC(2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
SMILESCSCC[C@@H](N)C(=O)NC(C)c1cccc(OC(C)C)c1
InChIInChI=1S/C16H26N2O2S/c1-11(2)20-14-7-5-6-13(10-14)12(3)18-16(19)15(17)8-9-21-4/h5-7,10-12,15H,8-9,17H2,1-4H3,(H,18,19)/t12?,15-/m1/s1
InChIKeyWCRINCQGLMSRGY-WPZCJLIBSA-N
MW310.46 g/mol
LogP2.73
Rot. Bonds8

About (2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide

(2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide (PubChem CID 104907254) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is (2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
PubChem CID104907254
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name(2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
SMILESCSCC[C@@H](N)C(=O)NC(C)c1cccc(OC(C)C)c1
InChIInChI=1S/C16H26N2O2S/c1-11(2)20-14-7-5-6-13(10-14)12(3)18-16(19)15(17)8-9-21-4/h5-7,10-12,15H,8-9,17H2,1-4H3,(H,18,19)/t12?,15-/m1/s1
InChIKeyWCRINCQGLMSRGY-WPZCJLIBSA-N
XLogP2.73
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-methylsulfanylbutanamide
CID 104907136
(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 119328598
(2S)-2-amino-N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119328597
(2R)-2-amino-N-[1-(3-propan-2-yloxyphenyl)ethyl]propanamide
CID 54995688
2-amino-4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)butanamide;hydrochloride
CID 119269340
(2S)-2-amino-4-methylsulfanyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 81405060
(2S,3S)-2-amino-3-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]pentanamide
CID 61178738
(2S)-2-amino-N-[1-[3-(difluoromethoxy)phenyl]ethyl]pentanamide
CID 107568388
(2R)-2-amino-4-methylsulfanyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 104907286
4-amino-5-[1-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid
CID 64889104
(2S)-2-amino-N-[1-(3-methoxyphenyl)ethyl]-4-methylpentanamide
CID 61179411
(2R)-2-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-methylpentanamide
CID 93359650

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide?
The IUPAC name of (2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide (CID 104907254) is (2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide.
What is the SMILES notation for (2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide?
The canonical SMILES for (2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide is CSCC[C@@H](N)C(=O)NC(C)c1cccc(OC(C)C)c1.
What is the InChIKey of (2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide?
The InChIKey is WCRINCQGLMSRGY-WPZCJLIBSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-11(2)20-14-7-5-6-13(10-14)12(3)18-16(19)15(17)8-9-21-4/h5-7,10-12,15H,8-9,17H2,1-4H3,(H,18,19)/t12?,15-/m1/s1.
What are the key properties of (2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide?
(2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide has a molecular weight of 310.46 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methylsulfanyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide is sourced from PubChem (CID 104907254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).