3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid

C16H21NO4 — CID 60989897

IUPAC3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1CCCOC1c1ccccc1
InChIInChI=1S/C16H21NO4/c1-17(10-9-14(18)19)16(20)13-8-5-11-21-15(13)12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3,(H,18,19)
InChIKeyJFFNHLNXYKSYIS-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.09
Rot. Bonds5

About 3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid

3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid (PubChem CID 60989897) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid
PubChem CID60989897
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1CCCOC1c1ccccc1
InChIInChI=1S/C16H21NO4/c1-17(10-9-14(18)19)16(20)13-8-5-11-21-15(13)12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3,(H,18,19)
InChIKeyJFFNHLNXYKSYIS-UHFFFAOYSA-N
XLogP2.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-phenyloxane-3-carboxamide
CID 119653593
2-[ethyl-[(2S,3R)-2-phenyloxane-3-carbonyl]amino]acetic acid
CID 93433880
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-2-phenyloxane-3-carboxamide
CID 119454627
5-[(2-phenyloxane-3-carbonyl)amino]pentanoic acid
CID 119235243
3-[methyl-[(2S)-oxolane-2-carbonyl]amino]propanoic acid
CID 93398627
3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid
CID 119252582
3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid
CID 136553511
(2R,3R)-2-phenyl-3-prop-1-en-2-yloxane
CID 134858494
3-[methyl-(2-methylcyclopentanecarbonyl)amino]propanoic acid
CID 107175271
4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid
CID 119171119
3-[(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)-methylamino]propanoic acid
CID 119232679
3-(N-[(2R)-oxolane-2-carbonyl]anilino)propanoic acid
CID 93332713

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid (CID 60989897) is 3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid is CN(CCC(=O)O)C(=O)C1CCCOC1c1ccccc1.
What is the InChIKey of 3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid?
The InChIKey is JFFNHLNXYKSYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-17(10-9-14(18)19)16(20)13-8-5-11-21-15(13)12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3,(H,18,19).
What are the key properties of 3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid?
3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2-phenyloxane-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 60989897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).