[2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C21H27NO6 — CID 102377367

IUPAC[2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)C#Cc1ccccc1OC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO6/c1-14(2)13-16(22-20(25)28-21(3,4)5)19(24)27-17-10-8-7-9-15(17)11-12-18(23)26-6/h7-10,14,16H,13H2,1-6H3,(H,22,25)/t16-/m1/s1
InChIKeyUVQVRSXZPROFRE-MRXNPFEDSA-N
MW389.45 g/mol
LogP3.06
Rot. Bonds5

About [2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 102377367) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is [2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name[2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID102377367
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name[2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)C#Cc1ccccc1OC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO6/c1-14(2)13-16(22-20(25)28-21(3,4)5)19(24)27-17-10-8-7-9-15(17)11-12-18(23)26-6/h7-10,14,16H,13H2,1-6H3,(H,22,25)/t16-/m1/s1
InChIKeyUVQVRSXZPROFRE-MRXNPFEDSA-N
XLogP3.06
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 54030720
(2,3,4,5,6-pentafluorophenyl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22818436
benzenecarbonothioyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 141164573
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
methyl (2S)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11337162
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
(2,5-dihydroxypyrrol-1-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 57250912
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
(4-methylphenyl)methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 51340785
tert-butyl N-[(2S)-1-(cyanomethylamino)-5-(2-methoxyphenyl)-1-oxopent-4-yn-2-yl]carbamate
CID 134901970
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of [2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 102377367) is [2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for [2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for [2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)C#Cc1ccccc1OC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of [2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is UVQVRSXZPROFRE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27NO6/c1-14(2)13-16(22-20(25)28-21(3,4)5)19(24)27-17-10-8-7-9-15(17)11-12-18(23)26-6/h7-10,14,16H,13H2,1-6H3,(H,22,25)/t16-/m1/s1.
What are the key properties of [2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 389.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxy-3-oxoprop-1-ynyl)phenyl] (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 102377367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).