(2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide

C17H26N2O2S — CID 10403882

IUPAC(2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)CCS)C(=O)NCCc1ccccc1
InChIInChI=1S/C17H26N2O2S/c1-3-13(2)16(19-15(20)10-12-22)17(21)18-11-9-14-7-5-4-6-8-14/h4-8,13,16,22H,3,9-12H2,1-2H3,(H,18,21)(H,19,20)/t13-,16-/m0/s1
InChIKeyHBCZABUIMRJBKA-BBRMVZONSA-N
MW322.47 g/mol
LogP2.20
Rot. Bonds9

About (2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide

(2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide (PubChem CID 10403882) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide.

Molecular Properties

Compound Name(2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide
PubChem CID10403882
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)CCS)C(=O)NCCc1ccccc1
InChIInChI=1S/C17H26N2O2S/c1-3-13(2)16(19-15(20)10-12-22)17(21)18-11-9-14-7-5-4-6-8-14/h4-8,13,16,22H,3,9-12H2,1-2H3,(H,18,21)(H,19,20)/t13-,16-/m0/s1
InChIKeyHBCZABUIMRJBKA-BBRMVZONSA-N
XLogP2.20
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]octanamide
CID 42703705
(2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide
CID 2562392
N-[1-[2-(4-aminophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide;hydrochloride
CID 119548107
3-methoxy-N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]benzamide
CID 42703712
4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427803
(2S)-2-amino-3-methyl-N-(2-phenylethyl)pentanamide;hydrochloride
CID 67640844
(2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 129101969
(3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane
CID 144641194
N-(1-benzylpiperidin-4-yl)-3-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 42696307
N-(3,3-diphenylpropyl)-3-methyl-2-(3-methylbutanoylamino)pentanamide
CID 42703936
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide?
The IUPAC name of (2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide (CID 10403882) is (2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide.
What is the SMILES notation for (2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide?
The canonical SMILES for (2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide is CC[C@H](C)[C@H](NC(=O)CCS)C(=O)NCCc1ccccc1.
What is the InChIKey of (2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide?
The InChIKey is HBCZABUIMRJBKA-BBRMVZONSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-3-13(2)16(19-15(20)10-12-22)17(21)18-11-9-14-7-5-4-6-8-14/h4-8,13,16,22H,3,9-12H2,1-2H3,(H,18,21)(H,19,20)/t13-,16-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide?
(2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide has a molecular weight of 322.47 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide is sourced from PubChem (CID 10403882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).