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

C25H34N2O4 — CID 69361886

IUPACtert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1cccc(C2(NC[C@@H](O)[C@H](Cc3ccccc3)N(C(=O)O)C(C)(C)C)CC2)c1
InChIInChI=1S/C25H34N2O4/c1-24(2,3)27(23(29)30)21(15-18-9-6-5-7-10-18)22(28)17-26-25(13-14-25)19-11-8-12-20(16-19)31-4/h5-12,16,21-22,26,28H,13-15,17H2,1-4H3,(H,29,30)/t21-,22+/m0/s1
InChIKeyFTDVNKHFWHFCTC-FCHUYYIVSA-N
MW426.56 g/mol
LogP4.02
Rot. Bonds9

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

tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 69361886) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
PubChem CID69361886
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Nametert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1cccc(C2(NC[C@@H](O)[C@H](Cc3ccccc3)N(C(=O)O)C(C)(C)C)CC2)c1
InChIInChI=1S/C25H34N2O4/c1-24(2,3)27(23(29)30)21(15-18-9-6-5-7-10-18)22(28)17-26-25(13-14-25)19-11-8-12-20(16-19)31-4/h5-12,16,21-22,26,28H,13-15,17H2,1-4H3,(H,29,30)/t21-,22+/m0/s1
InChIKeyFTDVNKHFWHFCTC-FCHUYYIVSA-N
XLogP4.02
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl-[(2S,3S)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69361888
tert-butyl-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamic acid
CID 69420935
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate
CID 91254054
tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69360221
tert-butyl-[3-hydroxy-4-[(2-methylpropan-2-yl)oxyamino]-1-phenylbutan-2-yl]carbamic acid
CID 91123119
tert-butyl-[(2S,3S)-4-[(1-ethylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69358517
tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methylbutyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 69360311
tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69360565
tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69357615
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid
CID 91256407
tert-butyl-[(2S,3S)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]carbamic acid
CID 69147968
tert-butyl-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methylpropyl)-1,2-oxazol-5-yl]cyclopropyl]amino]butan-2-yl]carbamic acid
CID 69421731

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid (CID 69361886) is tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid is COc1cccc(C2(NC[C@@H](O)[C@H](Cc3ccccc3)N(C(=O)O)C(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is FTDVNKHFWHFCTC-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-24(2,3)27(23(29)30)21(15-18-9-6-5-7-10-18)22(28)17-26-25(13-14-25)19-11-8-12-20(16-19)31-4/h5-12,16,21-22,26,28H,13-15,17H2,1-4H3,(H,29,30)/t21-,22+/m0/s1.
What are the key properties of tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 426.56 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69361886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).