tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen

C23H32N2O4 — CID 144836107

IUPACtert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen
SMILESCOc1ccc(N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)OC(C)(C)C)cc1.[H][H]
InChIInChI=1S/C23H30N2O4.H2/c1-23(2,3)29-22(27)24-20(16-11-17-9-7-6-8-10-17)21(26)25(4)18-12-14-19(28-5)15-13-18;/h6-10,12-15,20H,11,16H2,1-5H3,(H,24,27);1H/t20-;/m0./s1
InChIKeyVSPDHYNHEWIVHB-BDQAORGHSA-N
MW400.52 g/mol
LogP4.43
Rot. Bonds7

About tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen

tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen (PubChem CID 144836107) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen
PubChem CID144836107
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Nametert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen
SMILESCOc1ccc(N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)OC(C)(C)C)cc1.[H][H]
InChIInChI=1S/C23H30N2O4.H2/c1-23(2,3)29-22(27)24-20(16-11-17-9-7-6-8-10-17)21(26)25(4)18-12-14-19(28-5)15-13-18;/h6-10,12-15,20H,11,16H2,1-5H3,(H,24,27);1H/t20-;/m0./s1
InChIKeyVSPDHYNHEWIVHB-BDQAORGHSA-N
XLogP4.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 118047684
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
tert-butyl N-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 175242308
tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate
CID 90312340
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
(4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 126673484
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3,4,5-trimethoxy-N-methylanilino)propan-2-yl]carbamate
CID 118047704
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
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
tert-butyl N-(N-benzyl-4-methoxyanilino)carbamate
CID 122213269

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen (CID 144836107) is tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen is COc1ccc(N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)OC(C)(C)C)cc1.[H][H].
What is the InChIKey of tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen?
The InChIKey is VSPDHYNHEWIVHB-BDQAORGHSA-N. The full InChI is InChI=1S/C23H30N2O4.H2/c1-23(2,3)29-22(27)24-20(16-11-17-9-7-6-8-10-17)21(26)25(4)18-12-14-19(28-5)15-13-18;/h6-10,12-15,20H,11,16H2,1-5H3,(H,24,27);1H/t20-;/m0./s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen?
tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen has a molecular weight of 400.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 144836107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).