tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate

C24H34N2O4 — CID 69356868

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1cccc([C@@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H34N2O4/c1-17(19-12-9-13-20(15-19)29-5)25-16-22(27)21(14-18-10-7-6-8-11-18)26-23(28)30-24(2,3)4/h6-13,15,17,21-22,25,27H,14,16H2,1-5H3,(H,26,28)/t17-,21+,22-/m1/s1
InChIKeyIQADJHGRDXNFGH-VOQZNFBZSA-N
MW414.55 g/mol
LogP3.84
Rot. Bonds9

About tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 69356868) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate
PubChem CID69356868
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1cccc([C@@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H34N2O4/c1-17(19-12-9-13-20(15-19)29-5)25-16-22(27)21(14-18-10-7-6-8-11-18)26-23(28)30-24(2,3)4/h6-13,15,17,21-22,25,27H,14,16H2,1-5H3,(H,26,28)/t17-,21+,22-/m1/s1
InChIKeyIQADJHGRDXNFGH-VOQZNFBZSA-N
XLogP3.84
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-3-prop-2-enoxypropyl]amino]-1-phenylbutan-2-yl]carbamate
CID 86622322
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate
CID 91254054
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N,5-dimethyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569998
3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-1-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 59570046
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-[1-(4-methoxyphenyl)ethyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 59569797
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-1-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 59570130
tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 139979293
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
5-(ethylsulfonylamino)-1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 68669733
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate (CID 69356868) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate is COc1cccc([C@@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is IQADJHGRDXNFGH-VOQZNFBZSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-17(19-12-9-13-20(15-19)29-5)25-16-22(27)21(14-18-10-7-6-8-11-18)26-23(28)30-24(2,3)4/h6-13,15,17,21-22,25,27H,14,16H2,1-5H3,(H,26,28)/t17-,21+,22-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 414.55 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 69356868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).