2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid

C14H15NO4 — CID 76954414

IUPAC2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid
SMILESO=C(C=Cc1ccc(O)cc1)NC(C(=O)O)C1CC1
InChIInChI=1S/C14H15NO4/c16-11-6-1-9(2-7-11)3-8-12(17)15-13(14(18)19)10-4-5-10/h1-3,6-8,10,13,16H,4-5H2,(H,15,17)(H,18,19)
InChIKeyXHYQIFAGRPSRJR-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.38
Rot. Bonds5

About 2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid

2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid (PubChem CID 76954414) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid
PubChem CID76954414
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid
SMILESO=C(C=Cc1ccc(O)cc1)NC(C(=O)O)C1CC1
InChIInChI=1S/C14H15NO4/c16-11-6-1-9(2-7-11)3-8-12(17)15-13(14(18)19)10-4-5-10/h1-3,6-8,10,13,16H,4-5H2,(H,15,17)(H,18,19)
InChIKeyXHYQIFAGRPSRJR-UHFFFAOYSA-N
XLogP1.38
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 76954397
2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 76954378
(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 114004855
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
(E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 102001285
N-butan-2-yl-3-(4-hydroxyphenyl)prop-2-enamide
CID 73010667
2-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-cyclopropylacetic acid
CID 76954405
2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid
CID 61015151
(2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 69482345
2-cyclopropyl-2-[[(E)-4-(4-fluorophenyl)but-3-enoyl]amino]acetic acid
CID 119213312
3-[3-(4-hydroxyphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110079
N-(1-hydroxy-4-methylpentan-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 61246484

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid (CID 76954414) is 2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid is O=C(C=Cc1ccc(O)cc1)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid?
The InChIKey is XHYQIFAGRPSRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-11-6-1-9(2-7-11)3-8-12(17)15-13(14(18)19)10-4-5-10/h1-3,6-8,10,13,16H,4-5H2,(H,15,17)(H,18,19).
What are the key properties of 2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid?
2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid has a molecular weight of 261.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid is sourced from PubChem (CID 76954414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).