tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C23H35N3O6 — CID 18033700

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccc(O)cc1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C23H35N3O6/c1-5-6-13-24-20(29)19(15-7-11-17(28)12-8-15)26(16-9-10-16)21(30)18(14-27)25-22(31)32-23(2,3)4/h7-8,11-12,16,18-19,27-28H,5-6,9-10,13-14H2,1-4H3,(H,24,29)(H,25,31)
InChIKeyKCIJKWOSVRZEQW-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.23
Rot. Bonds10

About tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18033700) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18033700
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccc(O)cc1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C23H35N3O6/c1-5-6-13-24-20(29)19(15-7-11-17(28)12-8-15)26(16-9-10-16)21(30)18(14-27)25-22(31)32-23(2,3)4/h7-8,11-12,16,18-19,27-28H,5-6,9-10,13-14H2,1-4H3,(H,24,29)(H,25,31)
InChIKeyKCIJKWOSVRZEQW-UHFFFAOYSA-N
XLogP2.23
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.23
H-Bond Donors ≤ 54
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-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067960
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022300
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215132
tert-butyl N-[1-[cyclopropyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067872
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034839
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050860
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214052
tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18037122
tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056501
tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069025
tert-butyl 2-[[2-[cyclopropyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18033710
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067840

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18033700) is tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCNC(=O)C(c1ccc(O)cc1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is KCIJKWOSVRZEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-5-6-13-24-20(29)19(15-7-11-17(28)12-8-15)26(16-9-10-16)21(30)18(14-27)25-22(31)32-23(2,3)4/h7-8,11-12,16,18-19,27-28H,5-6,9-10,13-14H2,1-4H3,(H,24,29)(H,25,31).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 449.55 g/mol, XLogP of 2.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18033700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).