N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide

C24H32N2O3S — CID 130286130

IUPACN-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)N[C@@H](Cc1cccc(CSCC)c1)C(=O)N(C)c1ccc(OC)cc1
InChIInChI=1S/C24H32N2O3S/c1-5-8-23(27)25-22(16-18-9-7-10-19(15-18)17-30-6-2)24(28)26(3)20-11-13-21(29-4)14-12-20/h7,9-15,22H,5-6,8,16-17H2,1-4H3,(H,25,27)/t22-/m0/s1
InChIKeyKPYXMJRMUHEKOK-QFIPXVFZSA-N
MW428.60 g/mol
LogP4.44
Rot. Bonds11

About N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide

N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide (PubChem CID 130286130) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide
PubChem CID130286130
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC NameN-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide
SMILESCCCC(=O)N[C@@H](Cc1cccc(CSCC)c1)C(=O)N(C)c1ccc(OC)cc1
InChIInChI=1S/C24H32N2O3S/c1-5-8-23(27)25-22(16-18-9-7-10-19(15-18)17-30-6-2)24(28)26(3)20-11-13-21(29-4)14-12-20/h7,9-15,22H,5-6,8,16-17H2,1-4H3,(H,25,27)/t22-/m0/s1
InChIKeyKPYXMJRMUHEKOK-QFIPXVFZSA-N
XLogP4.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
(2S)-2-[3-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]piperazin-1-yl]propanoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122647587
tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate
CID 90312340
2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid
CID 90281383
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide
CID 122647392
tert-butyl N-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 175242308
(2S)-2-[[2-[(2,3-dichlorophenyl)sulfamoylamino]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 134378589
cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide
CID 122647183
(2S)-3-(3,5-difluorophenyl)-N-(4-methoxyphenyl)-N-methyl-2-[(2-naphthalen-2-ylacetyl)amino]propanamide
CID 175228171
N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
CID 134344790
5-N-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-1,2-oxazole-3,5-dicarboxamide
CID 145176101

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide (CID 130286130) is N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide is CCCC(=O)N[C@@H](Cc1cccc(CSCC)c1)C(=O)N(C)c1ccc(OC)cc1.
What is the InChIKey of N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide?
The InChIKey is KPYXMJRMUHEKOK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-5-8-23(27)25-22(16-18-9-7-10-19(15-18)17-30-6-2)24(28)26(3)20-11-13-21(29-4)14-12-20/h7,9-15,22H,5-6,8,16-17H2,1-4H3,(H,25,27)/t22-/m0/s1.
What are the key properties of N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide?
N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide has a molecular weight of 428.60 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[3-(ethylsulfanylmethyl)phenyl]-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 130286130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).