(2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid

C17H24N2O4 — CID 87239871

IUPAC(2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NCCc1ccc(/C=C/C(=O)NO)cc1)C(=O)O
InChIInChI=1S/C17H24N2O4/c1-12(2)11-15(17(21)22)18-10-9-14-5-3-13(4-6-14)7-8-16(20)19-23/h3-8,12,15,18,23H,9-11H2,1-2H3,(H,19,20)(H,21,22)/b8-7+/t15-/m1/s1
InChIKeyLTCUYIYQVZRTSG-MVGZEHJDSA-N
MW320.39 g/mol
LogP1.84
Rot. Bonds9

About (2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid

(2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid (PubChem CID 87239871) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid
PubChem CID87239871
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NCCc1ccc(/C=C/C(=O)NO)cc1)C(=O)O
InChIInChI=1S/C17H24N2O4/c1-12(2)11-15(17(21)22)18-10-9-14-5-3-13(4-6-14)7-8-16(20)19-23/h3-8,12,15,18,23H,9-11H2,1-2H3,(H,19,20)(H,21,22)/b8-7+/t15-/m1/s1
InChIKeyLTCUYIYQVZRTSG-MVGZEHJDSA-N
XLogP1.84
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
4-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N-propan-2-ylbutanamide
CID 118362813
(2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
CID 87239867
(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738
(E)-3-(4-propylphenyl)-N'-[(E)-3-(4-propylphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406109
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid
CID 65444506
(2R)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975801
(2S)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733129
(E)-3-[4-[[ethyl(3-phenylpropyl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579472
(E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid
CID 139884994
(E)-N-hydroxy-3-[4-[[methyl(propyl)amino]methyl]phenyl]prop-2-enamide
CID 20579481
4-methyl-2-[3-(6-methyl-3-pyridinyl)propylamino]pentanoic acid
CID 122044126

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid (CID 87239871) is (2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid is CC(C)C[C@@H](NCCc1ccc(/C=C/C(=O)NO)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid?
The InChIKey is LTCUYIYQVZRTSG-MVGZEHJDSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12(2)11-15(17(21)22)18-10-9-14-5-3-13(4-6-14)7-8-16(20)19-23/h3-8,12,15,18,23H,9-11H2,1-2H3,(H,19,20)(H,21,22)/b8-7+/t15-/m1/s1.
What are the key properties of (2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid?
(2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid has a molecular weight of 320.39 g/mol, XLogP of 1.84, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]ethylamino]-4-methylpentanoic acid is sourced from PubChem (CID 87239871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).