tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate

C23H30N2O4 — CID 146265928

IUPACtert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H30N2O4/c1-23(2,3)29-22(27)25-20(15-12-17-8-6-5-7-9-17)21(26)24-16-18-10-13-19(28-4)14-11-18/h5-11,13-14,20H,12,15-16H2,1-4H3,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyXXKDWTXGKJTBSZ-FQEVSTJZSA-N
MW398.50 g/mol
LogP3.84
Rot. Bonds8

About tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 146265928) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID146265928
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nametert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H30N2O4/c1-23(2,3)29-22(27)25-20(15-12-17-8-6-5-7-9-17)21(26)24-16-18-10-13-19(28-4)14-11-18/h5-11,13-14,20H,12,15-16H2,1-4H3,(H,24,26)(H,25,27)/t20-/m0/s1
InChIKeyXXKDWTXGKJTBSZ-FQEVSTJZSA-N
XLogP3.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
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tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate
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[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11762567
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen
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tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate
CID 10675734

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 146265928) is tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate is COc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate?
The InChIKey is XXKDWTXGKJTBSZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-23(2,3)29-22(27)25-20(15-12-17-8-6-5-7-9-17)21(26)24-16-18-10-13-19(28-4)14-11-18/h5-11,13-14,20H,12,15-16H2,1-4H3,(H,24,26)(H,25,27)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 398.50 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 146265928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).