methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C25H34N2O7 — CID 143958960

IUPACmethyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(NC(=O)c1ccc(OC/C=C/C#CCCO)cc1)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H34N2O7/c1-24(2,3)34-23(31)27-25(4,5)20(22(30)32-6)26-21(29)18-12-14-19(15-13-18)33-17-11-9-7-8-10-16-28/h9,11-15,20,28H,10,16-17H2,1-6H3,(H,26,29)(H,27,31)/b11-9+
InChIKeyKVQIYFYSDBSAIQ-PKNBQFBNSA-N
MW474.55 g/mol
LogP2.58
Rot. Bonds9

About methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 143958960) has the molecular formula C25H34N2O7 and a molecular weight of 474.55 g/mol. Its IUPAC name is methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID143958960
Molecular FormulaC25H34N2O7
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC Namemethyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(NC(=O)c1ccc(OC/C=C/C#CCCO)cc1)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H34N2O7/c1-24(2,3)34-23(31)27-25(4,5)20(22(30)32-6)26-21(29)18-12-14-19(15-13-18)33-17-11-9-7-8-10-16-28/h9,11-15,20,28H,10,16-17H2,1-6H3,(H,26,29)(H,27,31)/b11-9+
InChIKeyKVQIYFYSDBSAIQ-PKNBQFBNSA-N
XLogP2.58
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate
CID 157143850
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-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118177981
4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate
CID 161012283
methyl (2S)-2-[[4-[4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70983165
methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118180350
methyl (2S)-3-amino-2-[[4-(5-hydroxypent-3-en-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 123373261
methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70868572
methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 158000121
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-methoxybut-2-enoxy]benzamide
CID 89072047
methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 118177902
methyl (2S)-3-hydroxy-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoate
CID 9278088

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 143958960) is methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(NC(=O)c1ccc(OC/C=C/C#CCCO)cc1)C(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is KVQIYFYSDBSAIQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H34N2O7/c1-24(2,3)34-23(31)27-25(4,5)20(22(30)32-6)26-21(29)18-12-14-19(15-13-18)33-17-11-9-7-8-10-16-28/h9,11-15,20,28H,10,16-17H2,1-6H3,(H,26,29)(H,27,31)/b11-9+.
What are the key properties of methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 474.55 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 143958960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).