(E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid

C15H17NO6 — CID 89261224

IUPAC(E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid
SMILESCC(=O)CCOC(=O)Nc1ccc(CO)cc1/C=C/C(=O)O
InChIInChI=1S/C15H17NO6/c1-10(18)6-7-22-15(21)16-13-4-2-11(9-17)8-12(13)3-5-14(19)20/h2-5,8,17H,6-7,9H2,1H3,(H,16,21)(H,19,20)/b5-3+
InChIKeyOQLJDTOGRASFRS-HWKANZROSA-N
MW307.30 g/mol
LogP1.80
Rot. Bonds7

About (E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid

(E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid (PubChem CID 89261224) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is (E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid
PubChem CID89261224
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name(E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid
SMILESCC(=O)CCOC(=O)Nc1ccc(CO)cc1/C=C/C(=O)O
InChIInChI=1S/C15H17NO6/c1-10(18)6-7-22-15(21)16-13-4-2-11(9-17)8-12(13)3-5-14(19)20/h2-5,8,17H,6-7,9H2,1H3,(H,16,21)(H,19,20)/b5-3+
InChIKeyOQLJDTOGRASFRS-HWKANZROSA-N
XLogP1.80
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

phenyl N-[2-[(E)-but-1-enyl]-4-(hydroxymethyl)phenyl]carbamate
CID 118593280
3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 170838074
3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid
CID 76906212
3-(2-acetamidophenyl)prop-2-enoic acid
CID 53423741
(E)-3-[5-(3-methoxy-3-oxopropyl)-2-methylphenyl]prop-2-enoic acid
CID 134628684
3-[4-(ethoxycarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 54971431
methyl 3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 169478909
3-(2,5-diethylphenyl)prop-2-enoic acid
CID 73455983
(E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 119015591
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
(E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid
CID 81290321
acetic acid;[4-(hydroxymethyl)phenyl]methanol
CID 71354218

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid (CID 89261224) is (E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid is CC(=O)CCOC(=O)Nc1ccc(CO)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is OQLJDTOGRASFRS-HWKANZROSA-N. The full InChI is InChI=1S/C15H17NO6/c1-10(18)6-7-22-15(21)16-13-4-2-11(9-17)8-12(13)3-5-14(19)20/h2-5,8,17H,6-7,9H2,1H3,(H,16,21)(H,19,20)/b5-3+.
What are the key properties of (E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid?
(E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 307.30 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(hydroxymethyl)-2-(3-oxobutoxycarbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 89261224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).