tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate

C25H36N2O4 — CID 173310727

IUPACtert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate
SMILESCC(O)C(Cc1ccccc1)NC(NC(=O)OC(C)(C)C)C(O)CCc1ccccc1
InChIInChI=1S/C25H36N2O4/c1-18(28)21(17-20-13-9-6-10-14-20)26-23(27-24(30)31-25(2,3)4)22(29)16-15-19-11-7-5-8-12-19/h5-14,18,21-23,26,28-29H,15-17H2,1-4H3,(H,27,30)
InChIKeyJOXLQYCKQVCLQX-UHFFFAOYSA-N
MW428.57 g/mol
LogP3.41
Rot. Bonds10

About tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate

tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate (PubChem CID 173310727) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate
PubChem CID173310727
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Nametert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate
SMILESCC(O)C(Cc1ccccc1)NC(NC(=O)OC(C)(C)C)C(O)CCc1ccccc1
InChIInChI=1S/C25H36N2O4/c1-18(28)21(17-20-13-9-6-10-14-20)26-23(27-24(30)31-25(2,3)4)22(29)16-15-19-11-7-5-8-12-19/h5-14,18,21-23,26,28-29H,15-17H2,1-4H3,(H,27,30)
InChIKeyJOXLQYCKQVCLQX-UHFFFAOYSA-N
XLogP3.41
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2R,3S)-3-hydroxy-4-phenylbutan-2-yl]carbamate
CID 96581873
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22846097
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
tert-butyl N-[1-(4-phenylbutan-2-ylamino)propan-2-yl]carbamate
CID 107247631
tert-butyl N-(1,6-diphenylhexan-2-yl)carbamate
CID 57094161
tert-butyl N-[(2S,3S)-3-hydroxy-6-phenylhexan-2-yl]carbamate
CID 10891701
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate (CID 173310727) is tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate is CC(O)C(Cc1ccccc1)NC(NC(=O)OC(C)(C)C)C(O)CCc1ccccc1.
What is the InChIKey of tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate?
The InChIKey is JOXLQYCKQVCLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-18(28)21(17-20-13-9-6-10-14-20)26-23(27-24(30)31-25(2,3)4)22(29)16-15-19-11-7-5-8-12-19/h5-14,18,21-23,26,28-29H,15-17H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate?
tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate has a molecular weight of 428.57 g/mol, XLogP of 3.41, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate is sourced from PubChem (CID 173310727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).