2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid

C16H20N2O5 — CID 154795586

IUPAC2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C16H20N2O5/c1-10(16(21)22)14(19)18-13-7-3-2-6-12(13)15(20)17-9-11-5-4-8-23-11/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyVGYMCCRIEKTYMB-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.25
Rot. Bonds6

About 2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid

2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid (PubChem CID 154795586) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid
PubChem CID154795586
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccccc1C(=O)NCC1CCCO1
InChIInChI=1S/C16H20N2O5/c1-10(16(21)22)14(19)18-13-7-3-2-6-12(13)15(20)17-9-11-5-4-8-23-11/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyVGYMCCRIEKTYMB-UHFFFAOYSA-N
XLogP1.25
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-2-chloropropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92660378
2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamoyl]benzoic acid
CID 7471264
2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 30753760
2-[[(2S)-2-(2-ethylphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 30380376
2-[(2-methylsulfanylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 2989154
2-(3,3-diphenylpropanoylamino)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 41168092
N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzamide
CID 30393276
2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 40746933
2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415608
2-[(3-methylbenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378718
2-[(2-methoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133204331
2-anilino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 29238764

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid (CID 154795586) is 2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid is CC(C(=O)O)C(=O)Nc1ccccc1C(=O)NCC1CCCO1.
What is the InChIKey of 2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid?
The InChIKey is VGYMCCRIEKTYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10(16(21)22)14(19)18-13-7-3-2-6-12(13)15(20)17-9-11-5-4-8-23-11/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid?
2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid has a molecular weight of 320.35 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid is sourced from PubChem (CID 154795586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).