tert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C24H39N3O6 — CID 175571528

IUPACtert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)CCC(Cc1ccc(O)c(NC(=O)CCCN)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H39N3O6/c1-23(2,3)32-21(30)12-10-17(26-22(31)33-24(4,5)6)14-16-9-11-19(28)18(15-16)27-20(29)8-7-13-25/h9,11,15,17,28H,7-8,10,12-14,25H2,1-6H3,(H,26,31)(H,27,29)
InChIKeyOYHKRCIUGDEMOS-UHFFFAOYSA-N
MW465.59 g/mol
LogP3.63
Rot. Bonds10

About tert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

tert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 175571528) has the molecular formula C24H39N3O6 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID175571528
Molecular FormulaC24H39N3O6
Molecular Weight465.59 g/mol
Exact Mass465.28
IUPAC Nametert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)CCC(Cc1ccc(O)c(NC(=O)CCCN)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H39N3O6/c1-23(2,3)32-21(30)12-10-17(26-22(31)33-24(4,5)6)14-16-9-11-19(28)18(15-16)27-20(29)8-7-13-25/h9,11,15,17,28H,7-8,10,12-14,25H2,1-6H3,(H,26,31)(H,27,29)
InChIKeyOYHKRCIUGDEMOS-UHFFFAOYSA-N
XLogP3.63
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352913
tert-butyl (4R)-5-[3-[[2-[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]ethylcarbamoyloxy]acetyl]amino]-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 171782445
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
3-[2-[2-[[4-[2-[2-[3-[2-hydroxy-5-[(2R)-4,5,5-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]anilino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoic acid
CID 166041694
(4R)-4-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-5-phenylpentanoic acid
CID 122210174
5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174983900
tert-butyl (4R)-5-[4-hydroxy-3-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352959
5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 121301602
(3S)-6-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 162371906
5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174983876
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
tert-butyl (4R)-5-[3-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-(2-methoxyethoxy)acetyl]amino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 155606962

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of tert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 175571528) is tert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for tert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for tert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)CCC(Cc1ccc(O)c(NC(=O)CCCN)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is OYHKRCIUGDEMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O6/c1-23(2,3)32-21(30)12-10-17(26-22(31)33-24(4,5)6)14-16-9-11-19(28)18(15-16)27-20(29)8-7-13-25/h9,11,15,17,28H,7-8,10,12-14,25H2,1-6H3,(H,26,31)(H,27,29).
What are the key properties of tert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
tert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 465.59 g/mol, XLogP of 3.63, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 175571528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).