2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid

C17H23NO4 — CID 122065691

IUPAC2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid
SMILESCc1ccc(C2OCCCC2CNC(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-11-5-7-13(8-6-11)15-14(4-3-9-22-15)10-18-16(19)12(2)17(20)21/h5-8,12,14-15H,3-4,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNGLXONMUNGFIKC-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.30
Rot. Bonds5

About 2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid

2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid (PubChem CID 122065691) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid
PubChem CID122065691
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid
SMILESCc1ccc(C2OCCCC2CNC(=O)C(C)C(=O)O)cc1
InChIInChI=1S/C17H23NO4/c1-11-5-7-13(8-6-11)15-14(4-3-9-22-15)10-18-16(19)12(2)17(20)21/h5-8,12,14-15H,3-4,9-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNGLXONMUNGFIKC-UHFFFAOYSA-N
XLogP2.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478573
5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide
CID 146089586
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119329797
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]pyrrolidine-3-carboxamide
CID 119794651
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136528888
2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111619456
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119794620
N-ethyl-2-[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111619883
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111619624
1-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-oxopyridine-4-carboxamide
CID 71993216
1-(5-methyl-2-pyridinyl)-3-[[(2S,3S)-2-phenyloxan-3-yl]methyl]urea
CID 129398613

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid (CID 122065691) is 2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid is Cc1ccc(C2OCCCC2CNC(=O)C(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid?
The InChIKey is NGLXONMUNGFIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11-5-7-13(8-6-11)15-14(4-3-9-22-15)10-18-16(19)12(2)17(20)21/h5-8,12,14-15H,3-4,9-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid?
2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 122065691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).