(2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

C21H26N2O4S — CID 34146017

IUPAC(2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCOc1cccc(CNC(=O)[C@H](CCSC)NC(=O)COc2ccccc2)c1
InChIInChI=1S/C21H26N2O4S/c1-26-18-10-6-7-16(13-18)14-22-21(25)19(11-12-28-2)23-20(24)15-27-17-8-4-3-5-9-17/h3-10,13,19H,11-12,14-15H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1
InChIKeyHWEJZPXLBOGVMX-IBGZPJMESA-N
MW402.52 g/mol
LogP2.63
Rot. Bonds11

About (2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide

(2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (PubChem CID 34146017) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
PubChem CID34146017
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
SMILESCOc1cccc(CNC(=O)[C@H](CCSC)NC(=O)COc2ccccc2)c1
InChIInChI=1S/C21H26N2O4S/c1-26-18-10-6-7-16(13-18)14-22-21(25)19(11-12-28-2)23-20(24)15-27-17-8-4-3-5-9-17/h3-10,13,19H,11-12,14-15H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1
InChIKeyHWEJZPXLBOGVMX-IBGZPJMESA-N
XLogP2.63
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide with MolForge

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Related Compounds

(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
N-[(3,5-difluorophenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46423028
methyl N-[4-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]carbamate
CID 55847188
(2R)-N-[(2-methylphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9104887
N-[3-[[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55954768
N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55339372
(2S)-4-methylsulfanyl-N-(2-methylsulfonylethyl)-2-[(2-phenoxyacetyl)amino]butanamide
CID 51954584
N-[(3-methoxyphenyl)methyl]-2-(4-phenylphenoxy)acetamide
CID 9495681
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 46613037
N-[2-(1H-indol-3-yl)ethyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 55329559
N-(4-ethoxyphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24638591

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide (CID 34146017) is (2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is COc1cccc(CNC(=O)[C@H](CCSC)NC(=O)COc2ccccc2)c1.
What is the InChIKey of (2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
The InChIKey is HWEJZPXLBOGVMX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-26-18-10-6-7-16(13-18)14-22-21(25)19(11-12-28-2)23-20(24)15-27-17-8-4-3-5-9-17/h3-10,13,19H,11-12,14-15H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1.
What are the key properties of (2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide?
(2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide has a molecular weight of 402.52 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-methoxyphenyl)methyl]-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide is sourced from PubChem (CID 34146017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).