(2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen

C30H44N2O3 — CID 145175380

IUPAC(2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1.Cc1ccc(C(C)(C)C)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C19H22N2O3.C11H16.3H2/c1-14(22)20-18(13-15-7-5-4-6-8-15)19(23)21(2)16-9-11-17(24-3)12-10-16;1-9-5-7-10(8-6-9)11(2,3)4;;;/h4-12,18H,13H2,1-3H3,(H,20,22);5-8H,1-4H3;3*1H/t18-;;;;/m0..../s1
InChIKeyVSMHGBSIJOKRMN-DEXDRMDJSA-N
MW480.69 g/mol
LogP6.44
Rot. Bonds6

About (2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen

(2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen (PubChem CID 145175380) has the molecular formula C30H44N2O3 and a molecular weight of 480.69 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen
PubChem CID145175380
Molecular FormulaC30H44N2O3
Molecular Weight480.69 g/mol
Exact Mass480.34
IUPAC Name(2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1.Cc1ccc(C(C)(C)C)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C19H22N2O3.C11H16.3H2/c1-14(22)20-18(13-15-7-5-4-6-8-15)19(23)21(2)16-9-11-17(24-3)12-10-16;1-9-5-7-10(8-6-9)11(2,3)4;;;/h4-12,18H,13H2,1-3H3,(H,20,22);5-8H,1-4H3;3*1H/t18-;;;;/m0..../s1
InChIKeyVSMHGBSIJOKRMN-DEXDRMDJSA-N
XLogP6.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
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-[(4-tert-butylphenyl)sulfamoylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122648148
(2S)-2-acetamido-N-ethyl-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 144836010
tert-butyl N-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 175242308
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
(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide
CID 122647392
N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
CID 134344790
N-(4-methoxyphenyl)-2-[[(4-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 134378241
N-methyl-N-(4-methylphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]-3-phenylpropanamide
CID 162471130
(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-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen
CID 144836107

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen?
The IUPAC name of (2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen (CID 145175380) is (2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen.
What is the SMILES notation for (2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen?
The canonical SMILES for (2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1.Cc1ccc(C(C)(C)C)cc1.[H][H].[H][H].[H][H].
What is the InChIKey of (2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen?
The InChIKey is VSMHGBSIJOKRMN-DEXDRMDJSA-N. The full InChI is InChI=1S/C19H22N2O3.C11H16.3H2/c1-14(22)20-18(13-15-7-5-4-6-8-15)19(23)21(2)16-9-11-17(24-3)12-10-16;1-9-5-7-10(8-6-9)11(2,3)4;;;/h4-12,18H,13H2,1-3H3,(H,20,22);5-8H,1-4H3;3*1H/t18-;;;;/m0..../s1.
What are the key properties of (2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen?
(2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen has a molecular weight of 480.69 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide;1-tert-butyl-4-methylbenzene;molecular hydrogen is sourced from PubChem (CID 145175380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).