5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid

C16H21NO4 — CID 104682529

IUPAC5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
SMILESCOc1ccccc1/C=C/C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C16H21NO4/c1-12(16(19)20)6-5-11-17-15(18)10-9-13-7-3-4-8-14(13)21-2/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,17,18)(H,19,20)/b10-9+
InChIKeyDOUHPALPOIILCX-MDZDMXLPSA-N
MW291.35 g/mol
LogP2.33
Rot. Bonds8

About 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid

5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid (PubChem CID 104682529) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
PubChem CID104682529
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
SMILESCOc1ccccc1/C=C/C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C16H21NO4/c1-12(16(19)20)6-5-11-17-15(18)10-9-13-7-3-4-8-14(13)21-2/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,17,18)(H,19,20)/b10-9+
InChIKeyDOUHPALPOIILCX-MDZDMXLPSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-heptyl-3-(2-methoxyphenyl)prop-2-enamide
CID 3506378
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
(E)-3-(2-methoxyphenyl)-N-[(2R)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 40648014
3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077200
(2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011008
3-methoxy-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 103153296
4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
CID 80538396
(E)-3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 768479
2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride
CID 57046657
2-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387522
(E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 9217685
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid (CID 104682529) is 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid is COc1ccccc1/C=C/C(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid?
The InChIKey is DOUHPALPOIILCX-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12(16(19)20)6-5-11-17-15(18)10-9-13-7-3-4-8-14(13)21-2/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,17,18)(H,19,20)/b10-9+.
What are the key properties of 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid?
5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104682529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).