(2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide

C17H26N2O2S — CID 94521564

IUPAC(2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide
SMILESCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](C)c1ccccc1C
InChIInChI=1S/C17H26N2O2S/c1-5-16(20)19-15(10-11-22-4)17(21)18-13(3)14-9-7-6-8-12(14)2/h6-9,13,15H,5,10-11H2,1-4H3,(H,18,21)(H,19,20)/t13-,15+/m0/s1
InChIKeyJTTNOZDFGOHQLE-DZGCQCFKSA-N
MW322.47 g/mol
LogP2.82
Rot. Bonds8

About (2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide

(2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide (PubChem CID 94521564) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide
PubChem CID94521564
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide
SMILESCCC(=O)N[C@H](CCSC)C(=O)N[C@@H](C)c1ccccc1C
InChIInChI=1S/C17H26N2O2S/c1-5-16(20)19-15(10-11-22-4)17(21)18-13(3)14-9-7-6-8-12(14)2/h6-9,13,15H,5,10-11H2,1-4H3,(H,18,21)(H,19,20)/t13-,15+/m0/s1
InChIKeyJTTNOZDFGOHQLE-DZGCQCFKSA-N
XLogP2.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104908821
4-methylsulfanyl-N-(1-naphthalen-2-ylethyl)-2-(propanoylamino)butanamide
CID 51120549
N-[1-(2-bromophenyl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide
CID 55335702
(2S)-2-amino-N-[1-(2,3-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119327098
2-(aminomethyl)-N-[(1R)-1-(2-methylphenyl)ethyl]pentanamide
CID 81374264
(2S)-2-[2-[1-(2-methylphenyl)ethyl]undecanoylamino]-4-methylsulfanylbutanoic acid
CID 139468088
(2S)-2-amino-N-[1-(2,5-dimethylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 61180108
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
CID 8024256
(2S)-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propanoylamino)butanamide
CID 94207941
ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate
CID 104877641
N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide
CID 18071549
2-methoxy-N-[1-(2-methylphenyl)ethyl]propanamide
CID 112685603

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
The IUPAC name of (2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide (CID 94521564) is (2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide is CCC(=O)N[C@H](CCSC)C(=O)N[C@@H](C)c1ccccc1C.
What is the InChIKey of (2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
The InChIKey is JTTNOZDFGOHQLE-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-5-16(20)19-15(10-11-22-4)17(21)18-13(3)14-9-7-6-8-12(14)2/h6-9,13,15H,5,10-11H2,1-4H3,(H,18,21)(H,19,20)/t13-,15+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide?
(2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide has a molecular weight of 322.47 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanyl-2-(propanoylamino)butanamide is sourced from PubChem (CID 94521564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).