2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H27NO5 — CID 126673261

IUPAC2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC#CCC(CC#C)COC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO5/c1-6-8-17(9-7-2)15-27-20(25)19(23-21(26)28-22(3,4)5)14-16-10-12-18(24)13-11-16/h1-2,10-13,17,19,24H,8-9,14-15H2,3-5H3,(H,23,26)
InChIKeySFYNRCSRSZORQA-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.03
Rot. Bonds8

About 2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 126673261) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID126673261
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC#CCC(CC#C)COC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO5/c1-6-8-17(9-7-2)15-27-20(25)19(23-21(26)28-22(3,4)5)14-16-10-12-18(24)13-11-16/h1-2,10-13,17,19,24H,8-9,14-15H2,3-5H3,(H,23,26)
InChIKeySFYNRCSRSZORQA-UHFFFAOYSA-N
XLogP3.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10871564
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoyl]amino]-3-phenylpropanoate
CID 154718204
fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175852016
3-bromoprop-1-yne;methyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-ynoxyphenyl)propanoate
CID 160719482
2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170073443
dicyclopropylmethyl (2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71146931
tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate
CID 71159599
benzhydryl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560579
methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate
CID 100959148
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]propanoate
CID 100959172

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 126673261) is 2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C#CCC(CC#C)COC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is SFYNRCSRSZORQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-6-8-17(9-7-2)15-27-20(25)19(23-21(26)28-22(3,4)5)14-16-10-12-18(24)13-11-16/h1-2,10-13,17,19,24H,8-9,14-15H2,3-5H3,(H,23,26).
What are the key properties of 2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 385.46 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 126673261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).