5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate

C26H35NO7 — CID 157143850

IUPAC5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(OC/C=C/C#CCCO)cc1)C(C)(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C26H35NO7/c1-25(2,3)34-21(29)18-26(4,5)22(24(31)32-6)27-23(30)19-12-14-20(15-13-19)33-17-11-9-7-8-10-16-28/h9,11-15,22,28H,10,16-18H2,1-6H3,(H,27,30)/b11-9+/t22-/m1/s1
InChIKeyIXQYKMWVCOMSGF-XBFAEUMISA-N
MW473.57 g/mol
LogP3.04
Rot. Bonds10

About 5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate

5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate (PubChem CID 157143850) has the molecular formula C26H35NO7 and a molecular weight of 473.57 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate
PubChem CID157143850
Molecular FormulaC26H35NO7
Molecular Weight473.57 g/mol
Exact Mass473.24
IUPAC Name5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(OC/C=C/C#CCCO)cc1)C(C)(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C26H35NO7/c1-25(2,3)34-21(29)18-26(4,5)22(24(31)32-6)27-23(30)19-12-14-20(15-13-19)33-17-11-9-7-8-10-16-28/h9,11-15,22,28H,10,16-18H2,1-6H3,(H,27,30)/b11-9+/t22-/m1/s1
InChIKeyIXQYKMWVCOMSGF-XBFAEUMISA-N
XLogP3.04
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 143958960
4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate
CID 161012283
methyl (2S)-3-amino-2-[[4-(5-hydroxypent-3-en-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 123373261
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-methoxybut-2-enoxy]benzamide
CID 89072047
methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate
CID 91172044
methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 118177902
methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118177981
methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 57214197
methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate
CID 118161124
methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate
CID 9278088
(2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide
CID 89092009
methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
CID 118161282

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate (CID 157143850) is 5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate is COC(=O)[C@@H](NC(=O)c1ccc(OC/C=C/C#CCCO)cc1)C(C)(C)CC(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate?
The InChIKey is IXQYKMWVCOMSGF-XBFAEUMISA-N. The full InChI is InChI=1S/C26H35NO7/c1-25(2,3)34-21(29)18-26(4,5)22(24(31)32-6)27-23(30)19-12-14-20(15-13-19)33-17-11-9-7-8-10-16-28/h9,11-15,22,28H,10,16-18H2,1-6H3,(H,27,30)/b11-9+/t22-/m1/s1.
What are the key properties of 5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate?
5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate has a molecular weight of 473.57 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate is sourced from PubChem (CID 157143850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).