(Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid

C15H19NO4 — CID 54689381

IUPAC(Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCCCCN(Cc1ccccc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C15H19NO4/c1-2-3-9-16(11-12-7-5-4-6-8-12)14(18)10-13(17)15(19)20/h4-8,10,17H,2-3,9,11H2,1H3,(H,19,20)/b13-10-
InChIKeyDMCRHNYKRDHIDL-RAXLEYEMSA-N
MW277.32 g/mol
LogP2.34
Rot. Bonds7

About (Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689381) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689381
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCCCCN(Cc1ccccc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C15H19NO4/c1-2-3-9-16(11-12-7-5-4-6-8-12)14(18)10-13(17)15(19)20/h4-8,10,17H,2-3,9,11H2,1H3,(H,19,20)/b13-10-
InChIKeyDMCRHNYKRDHIDL-RAXLEYEMSA-N
XLogP2.34
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-butylpropanamide
CID 12502571
N-benzyl-N-pentylprop-2-enamide
CID 176825792
N-benzyl-N-butyl-4-hydroxybutanamide
CID 139706995
N-benzyl-2-bromo-N-hexylacetamide
CID 68872277
N-benzyl-2-(dimethylamino)-N-dodecylacetamide
CID 172759301
N-benzyl-N-(2-phenylethyl)pentanamide
CID 112791262
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
N-benzyl-N-butyl-2-iodobenzamide
CID 141495475
N-(3-aminopropyl)-N-benzylhexanamide
CID 107366146
(Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689319
3-[acetyl(butyl)amino]-N-benzyl-N-propan-2-ylpropanamide
CID 113115788
N-benzyl-N-dodecyl-2-methylprop-2-enamide
CID 141486609

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689381) is (Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid is CCCCN(Cc1ccccc1)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is DMCRHNYKRDHIDL-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-3-9-16(11-12-7-5-4-6-8-12)14(18)10-13(17)15(19)20/h4-8,10,17H,2-3,9,11H2,1H3,(H,19,20)/b13-10-.
What are the key properties of (Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).