tert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate

C23H38N2O5 — CID 22996340

IUPACtert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCCCCC1(C)OCCO1
InChIInChI=1S/C23H38N2O5/c1-22(2,3)30-21(27)25-19(16-18-10-6-5-7-11-18)20(26)17-24-13-9-8-12-23(4)28-14-15-29-23/h5-7,10-11,19-20,24,26H,8-9,12-17H2,1-4H3,(H,25,27)
InChIKeyIYBOTQIXHNBDHV-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.01
Rot. Bonds11

About tert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 22996340) has the molecular formula C23H38N2O5 and a molecular weight of 422.57 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate
PubChem CID22996340
Molecular FormulaC23H38N2O5
Molecular Weight422.57 g/mol
Exact Mass422.28
IUPAC Nametert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCCCCC1(C)OCCO1
InChIInChI=1S/C23H38N2O5/c1-22(2,3)30-21(27)25-19(16-18-10-6-5-7-11-18)20(26)17-24-13-9-8-12-23(4)28-14-15-29-23/h5-7,10-11,19-20,24,26H,8-9,12-17H2,1-4H3,(H,25,27)
InChIKeyIYBOTQIXHNBDHV-UHFFFAOYSA-N
XLogP3.01
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-3-hydroxy-4-[[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 142012092
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
tert-butyl N-[(2S)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
CID 158243236
tert-butyl N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
CID 158243237
tert-butyl N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylmethylamino)-1-phenylbutan-2-yl]carbamate
CID 69428367
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
tert-butyl N-[(2S)-4-(3,7-dimethyloct-7-enylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 142012151
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 90768857
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylbutan-2-ylamino)-1-phenylbutan-2-yl]carbamate
CID 69429687
tert-butyl N-[(2S,3R)-4-[(1-ethylcyclobutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 91564469
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate (CID 22996340) is tert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCCCCC1(C)OCCO1.
What is the InChIKey of tert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is IYBOTQIXHNBDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O5/c1-22(2,3)30-21(27)25-19(16-18-10-6-5-7-11-18)20(26)17-24-13-9-8-12-23(4)28-14-15-29-23/h5-7,10-11,19-20,24,26H,8-9,12-17H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 422.57 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-4-[4-(2-methyl-1,3-dioxolan-2-yl)butylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 22996340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).