2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid

C16H17NO7 — CID 15505909

IUPAC2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid
SMILESC=CCOC(=O)NC(C(=O)O)c1ccc(OC(=O)OCC=C)cc1
InChIInChI=1S/C16H17NO7/c1-3-9-22-15(20)17-13(14(18)19)11-5-7-12(8-6-11)24-16(21)23-10-4-2/h3-8,13H,1-2,9-10H2,(H,17,20)(H,18,19)
InChIKeyAJRAAUXJTYBSPT-UHFFFAOYSA-N
MW335.31 g/mol
LogP2.43
Rot. Bonds8

About 2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid

2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid (PubChem CID 15505909) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid
PubChem CID15505909
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid
SMILESC=CCOC(=O)NC(C(=O)O)c1ccc(OC(=O)OCC=C)cc1
InChIInChI=1S/C16H17NO7/c1-3-9-22-15(20)17-13(14(18)19)11-5-7-12(8-6-11)24-16(21)23-10-4-2/h3-8,13H,1-2,9-10H2,(H,17,20)(H,18,19)
InChIKeyAJRAAUXJTYBSPT-UHFFFAOYSA-N
XLogP2.43
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
[4-(prop-2-enoxycarbonyloxymethyl)phenyl] prop-2-enyl carbonate
CID 66614557
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(prop-2-enoxycarbonylamino)acetic acid
CID 167726699
(3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 167739374
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzenethiol;phenyl prop-2-enyl carbonate;prop-2-enyl carbonochloridate
CID 158100831
2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 87297584
(2R)-2-(but-3-enoylamino)-2-phenylacetic acid
CID 62679483
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 69144874
(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid
CID 12968369
2-phenyl-2-(4-prop-2-enoxybutanoylamino)acetic acid
CID 119197383
(3,5-difluorophenyl) prop-2-enyl carbonate
CID 91691289

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid?
The IUPAC name of 2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid (CID 15505909) is 2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid.
What is the SMILES notation for 2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid?
The canonical SMILES for 2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid is C=CCOC(=O)NC(C(=O)O)c1ccc(OC(=O)OCC=C)cc1.
What is the InChIKey of 2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid?
The InChIKey is AJRAAUXJTYBSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO7/c1-3-9-22-15(20)17-13(14(18)19)11-5-7-12(8-6-11)24-16(21)23-10-4-2/h3-8,13H,1-2,9-10H2,(H,17,20)(H,18,19).
What are the key properties of 2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid?
2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid has a molecular weight of 335.31 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enoxycarbonylamino)-2-(4-prop-2-enoxycarbonyloxyphenyl)acetic acid is sourced from PubChem (CID 15505909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).