methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate

C22H30N2O9 — CID 91172044

IUPACmethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1ccc(OCC#CC(O)(O)O)cc1)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O9/c1-20(2,3)33-19(27)24-21(4,5)16(18(26)31-6)23-17(25)14-8-10-15(11-9-14)32-13-7-12-22(28,29)30/h8-11,16,28-30H,13H2,1-6H3,(H,23,25)(H,24,27)
InChIKeyHSFGXWBDMJZVJD-UHFFFAOYSA-N
MW466.49 g/mol
LogP0.27
Rot. Bonds7

About methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate

methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate (PubChem CID 91172044) has the molecular formula C22H30N2O9 and a molecular weight of 466.49 g/mol. Its IUPAC name is methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate
PubChem CID91172044
Molecular FormulaC22H30N2O9
Molecular Weight466.49 g/mol
Exact Mass466.20
IUPAC Namemethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1ccc(OCC#CC(O)(O)O)cc1)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O9/c1-20(2,3)33-19(27)24-21(4,5)16(18(26)31-6)23-17(25)14-8-10-15(11-9-14)32-13-7-12-22(28,29)30/h8-11,16,28-30H,13H2,1-6H3,(H,23,25)(H,24,27)
InChIKeyHSFGXWBDMJZVJD-UHFFFAOYSA-N
XLogP0.27
TPSA163.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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
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-[4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70983165
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
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
4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59323933
methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate
CID 59323961
N-[4-amino-1-[[(1S)-1-hydroxyethyl]amino]-4-methyl-2-oxopentan-3-yl]-4-(4-iodo-4-methylpent-2-ynoxy)benzamide
CID 143958992
methyl 2-[(4-ethoxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
CID 89072057
5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3,3-dimethylpentanedioate
CID 157143850
tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate
CID 59613883

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate (CID 91172044) is methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate is COC(=O)C(NC(=O)c1ccc(OCC#CC(O)(O)O)cc1)C(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate?
The InChIKey is HSFGXWBDMJZVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O9/c1-20(2,3)33-19(27)24-21(4,5)16(18(26)31-6)23-17(25)14-8-10-15(11-9-14)32-13-7-12-22(28,29)30/h8-11,16,28-30H,13H2,1-6H3,(H,23,25)(H,24,27).
What are the key properties of methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate?
methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate has a molecular weight of 466.49 g/mol, XLogP of 0.27, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate is sourced from PubChem (CID 91172044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).