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

C25H34N2O4 — CID 91254054

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1cccc(C2(NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C25H34N2O4/c1-24(2,3)31-23(29)27-21(15-18-9-6-5-7-10-18)22(28)17-26-25(13-14-25)19-11-8-12-20(16-19)30-4/h5-12,16,21-22,26,28H,13-15,17H2,1-4H3,(H,27,29)/t21-,22+/m0/s1
InChIKeyAQVUFFJKRKKRQW-FCHUYYIVSA-N
MW426.56 g/mol
LogP3.77
Rot. Bonds9

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

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 91254054) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate
PubChem CID91254054
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1cccc(C2(NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C25H34N2O4/c1-24(2,3)31-23(29)27-21(15-18-9-6-5-7-10-18)22(28)17-26-25(13-14-25)19-11-8-12-20(16-19)30-4/h5-12,16,21-22,26,28H,13-15,17H2,1-4H3,(H,27,29)/t21-,22+/m0/s1
InChIKeyAQVUFFJKRKKRQW-FCHUYYIVSA-N
XLogP3.77
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 86644019
tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69361886
tert-butyl-[(2S,3S)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69361888
tert-butyl N-[(2S,3R)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58802358
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]carbamate
CID 69356868
tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate
CID 68698097
tert-butyl N-[(2S,3R)-4-[(1-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 91564469
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[(2-methylpropan-2-yl)oxy]phenyl]cyclopropyl]amino]butan-2-yl]benzamide
CID 58866070
tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate
CID 142873960
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-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide
CID 160967111
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate (CID 91254054) is tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate is COc1cccc(C2(NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is AQVUFFJKRKKRQW-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-24(2,3)31-23(29)27-21(15-18-9-6-5-7-10-18)22(28)17-26-25(13-14-25)19-11-8-12-20(16-19)30-4/h5-12,16,21-22,26,28H,13-15,17H2,1-4H3,(H,27,29)/t21-,22+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 426.56 g/mol, XLogP of 3.77, 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-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 91254054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).