2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid

C15H19NO4 — CID 43170142

IUPAC2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)/C=C/c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H19NO4/c1-10(2)9-13(15(19)20)16-14(18)8-5-11-3-6-12(17)7-4-11/h3-8,10,13,17H,9H2,1-2H3,(H,16,18)(H,19,20)/b8-5+
InChIKeyFBKYXBDHZWIODW-VMPITWQZSA-N
MW277.32 g/mol
LogP2.02
Rot. Bonds6

About 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid

2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (PubChem CID 43170142) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
PubChem CID43170142
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)/C=C/c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H19NO4/c1-10(2)9-13(15(19)20)16-14(18)8-5-11-3-6-12(17)7-4-11/h3-8,10,13,17H,9H2,1-2H3,(H,16,18)(H,19,20)/b8-5+
InChIKeyFBKYXBDHZWIODW-VMPITWQZSA-N
XLogP2.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.02
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

methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 43422745
(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 114004855
N-(1-hydroxy-4-methylpentan-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 61246484
(2R)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975801
(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975626
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676
(2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 69482345
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
N-butan-2-yl-3-(4-hydroxyphenyl)prop-2-enamide
CID 73010667
(2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid
CID 78975582
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43091753
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387348

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid (CID 43170142) is 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)/C=C/c1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
The InChIKey is FBKYXBDHZWIODW-VMPITWQZSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(2)9-13(15(19)20)16-14(18)8-5-11-3-6-12(17)7-4-11/h3-8,10,13,17H,9H2,1-2H3,(H,16,18)(H,19,20)/b8-5+.
What are the key properties of 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid?
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 43170142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).