(2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide

C19H29N3O2S — CID 71146235

IUPAC(2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide
SMILESCC[C@@H](C#N)N(CC)C(=O)[C@@H](N)C(C)(C)SCc1ccc(OC)cc1
InChIInChI=1S/C19H29N3O2S/c1-6-15(12-20)22(7-2)18(23)17(21)19(3,4)25-13-14-8-10-16(24-5)11-9-14/h8-11,15,17H,6-7,13,21H2,1-5H3/t15-,17+/m0/s1
InChIKeyZTLPMTXHMURENL-DOTOQJQBSA-N
MW363.53 g/mol
LogP3.18
Rot. Bonds9

About (2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide

(2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide (PubChem CID 71146235) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is (2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide
PubChem CID71146235
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name(2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide
SMILESCC[C@@H](C#N)N(CC)C(=O)[C@@H](N)C(C)(C)SCc1ccc(OC)cc1
InChIInChI=1S/C19H29N3O2S/c1-6-15(12-20)22(7-2)18(23)17(21)19(3,4)25-13-14-8-10-16(24-5)11-9-14/h8-11,15,17H,6-7,13,21H2,1-5H3/t15-,17+/m0/s1
InChIKeyZTLPMTXHMURENL-DOTOQJQBSA-N
XLogP3.18
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide with MolForge

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Related Compounds

1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile
CID 18446075
(2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443476
2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride
CID 21470441
(2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443336
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
CID 114189359
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
2-amino-N-ethyl-N-[(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 61266612
ethyl 3-benzyl-2-cyano-4-(4-methoxyphenyl)-3-methylbutanoate
CID 18624151
3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal
CID 10082931
2-cyano-N-(2,5-dimethoxyphenyl)-N-methylbutanamide
CID 115188196
(2S)-2-amino-N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 61163391

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide?
The IUPAC name of (2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide (CID 71146235) is (2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide is CC[C@@H](C#N)N(CC)C(=O)[C@@H](N)C(C)(C)SCc1ccc(OC)cc1.
What is the InChIKey of (2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide?
The InChIKey is ZTLPMTXHMURENL-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-6-15(12-20)22(7-2)18(23)17(21)19(3,4)25-13-14-8-10-16(24-5)11-9-14/h8-11,15,17H,6-7,13,21H2,1-5H3/t15-,17+/m0/s1.
What are the key properties of (2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide?
(2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide has a molecular weight of 363.53 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(1S)-1-cyanopropyl]-N-ethyl-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanamide is sourced from PubChem (CID 71146235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).