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

C24H39N3O6 — CID 135352913

IUPACtert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(N)C(=O)Nc1cc(C[C@@H](CC(C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc1O
InChIInChI=1S/C24H39N3O6/c1-14(21(30)32-23(3,4)5)11-17(26-22(31)33-24(6,7)8)12-16-9-10-19(28)18(13-16)27-20(29)15(2)25/h9-10,13-15,17,28H,11-12,25H2,1-8H3,(H,26,31)(H,27,29)/t14?,15?,17-/m1/s1
InChIKeyWXWWXSVWWNKHIZ-VMBOVVBDSA-N
MW465.59 g/mol
LogP3.48
Rot. Bonds8

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

tert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 135352913) has the molecular formula C24H39N3O6 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID135352913
Molecular FormulaC24H39N3O6
Molecular Weight465.59 g/mol
Exact Mass465.28
IUPAC Nametert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(N)C(=O)Nc1cc(C[C@@H](CC(C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc1O
InChIInChI=1S/C24H39N3O6/c1-14(21(30)32-23(3,4)5)11-17(26-22(31)33-24(6,7)8)12-16-9-10-19(28)18(13-16)27-20(29)15(2)25/h9-10,13-15,17,28H,11-12,25H2,1-8H3,(H,26,31)(H,27,29)/t14?,15?,17-/m1/s1
InChIKeyWXWWXSVWWNKHIZ-VMBOVVBDSA-N
XLogP3.48
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.48
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

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-[[3-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135353004
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
tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352945
5-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174983876
2-amino-N-[2-hydroxy-5-[(2S)-2,4,5,5-tetramethylhexyl]phenyl]propanamide
CID 163510754
tert-butyl N-[(2R)-1-[3-[(2-amino-3-methylbutanoyl)amino]-4-hydroxyphenyl]-4,5,5-trimethylhexan-2-yl]carbamate;tert-butyl N-[(2R)-1-[4-hydroxy-3-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-4,5,5-trimethylhexan-2-yl]carbamate;bis(carbon dioxide);methanol
CID 162098341
5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 123323847
tert-butyl 5-[3-(4-aminobutanoylamino)-4-hydroxyphenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 175571528
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
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of tert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 135352913) is tert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for tert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for tert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(N)C(=O)Nc1cc(C[C@@H](CC(C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc1O.
What is the InChIKey of tert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is WXWWXSVWWNKHIZ-VMBOVVBDSA-N. The full InChI is InChI=1S/C24H39N3O6/c1-14(21(30)32-23(3,4)5)11-17(26-22(31)33-24(6,7)8)12-16-9-10-19(28)18(13-16)27-20(29)15(2)25/h9-10,13-15,17,28H,11-12,25H2,1-8H3,(H,26,31)(H,27,29)/t14?,15?,17-/m1/s1.
What are the key properties of tert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
tert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 465.59 g/mol, XLogP of 3.48, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 135352913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).