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

C26H38N2O4 — CID 69360221

IUPACtert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1cccc(CC(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C26H38N2O4/c1-25(2,3)28(24(30)31)22(16-19-11-8-7-9-12-19)23(29)18-27-26(4,5)17-20-13-10-14-21(15-20)32-6/h7-15,22-23,27,29H,16-18H2,1-6H3,(H,30,31)/t22-,23+/m0/s1
InChIKeyTZPCKVBMLWYYMU-XZOQPEGZSA-N
MW442.60 g/mol
LogP4.36
Rot. Bonds10

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

tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 69360221) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid
PubChem CID69360221
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Nametert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1cccc(CC(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C26H38N2O4/c1-25(2,3)28(24(30)31)22(16-19-11-8-7-9-12-19)23(29)18-27-26(4,5)17-20-13-10-14-21(15-20)32-6/h7-15,22-23,27,29H,16-18H2,1-6H3,(H,30,31)/t22-,23+/m0/s1
InChIKeyTZPCKVBMLWYYMU-XZOQPEGZSA-N
XLogP4.36
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

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-[3-hydroxy-4-[(2-methylpropan-2-yl)oxyamino]-1-phenylbutan-2-yl]carbamic acid
CID 91123119
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,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66716676
[(2S)-4-[benzyl-[(3S)-3-[tert-butyl(carboxy)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 57367540
2-chloro-N-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]acetamide
CID 94691468
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57366743
tert-butyl-[(2S,3S)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]carbamic acid
CID 69147968
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid
CID 90782476

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid (CID 69360221) is tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid is COc1cccc(CC(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is TZPCKVBMLWYYMU-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-25(2,3)28(24(30)31)22(16-19-11-8-7-9-12-19)23(29)18-27-26(4,5)17-20-13-10-14-21(15-20)32-6/h7-15,22-23,27,29H,16-18H2,1-6H3,(H,30,31)/t22-,23+/m0/s1.
What are the key properties of tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 442.60 g/mol, XLogP of 4.36, 10 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)-2-methylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69360221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).