3-[(3-methoxyazetidine-1-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid

C17H24N2O4 — CID 166279129

IUPAC3-[(3-methoxyazetidine-1-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCOC1CN(C(=O)NC(CC(=O)O)c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C17H24N2O4/c1-11(2)12-4-6-13(7-5-12)15(8-16(20)21)18-17(22)19-9-14(10-19)23-3/h4-7,11,14-15H,8-10H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyANKPBPDNCZQKOS-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.37
Rot. Bonds6

About 3-[(3-methoxyazetidine-1-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid

3-[(3-methoxyazetidine-1-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid (PubChem CID 166279129) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[(3-methoxyazetidine-1-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(3-methoxyazetidine-1-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid
PubChem CID166279129
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3-[(3-methoxyazetidine-1-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCOC1CN(C(=O)NC(CC(=O)O)c2ccc(C(C)C)cc2)C1
InChIInChI=1S/C17H24N2O4/c1-11(2)12-4-6-13(7-5-12)15(8-16(20)21)18-17(22)19-9-14(10-19)23-3/h4-7,11,14-15H,8-10H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyANKPBPDNCZQKOS-UHFFFAOYSA-N
XLogP2.37
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(3-methoxyazetidine-1-carbonyl)amino]-3-naphthalen-1-ylpropanoic acid
CID 167979218
(3R)-3-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 167980238
3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
CID 115965790
(2R)-2-[(3-methoxypyrrolidine-1-carbonyl)amino]butanedioic acid
CID 103536216
3-methoxy-N-(2-methylpropyl)azetidine-1-carboxamide
CID 170110889
(2S)-2-[(3-methoxypiperidine-1-carbonyl)amino]-2-phenylacetic acid
CID 102962888
3-[1-(3-methoxyazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid
CID 166279188
3-(hydroxymethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboxamide
CID 111443553
3-[(3-methoxypiperidine-1-carbonyl)amino]-4,4-dimethylpentanoic acid
CID 102963041
3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
CID 5188493
3-[(3-methoxypyrrolidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 103536111
(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 94425342

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyazetidine-1-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-[(3-methoxyazetidine-1-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid (CID 166279129) is 3-[(3-methoxyazetidine-1-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-[(3-methoxyazetidine-1-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-[(3-methoxyazetidine-1-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid is COC1CN(C(=O)NC(CC(=O)O)c2ccc(C(C)C)cc2)C1.
What is the InChIKey of 3-[(3-methoxyazetidine-1-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid?
The InChIKey is ANKPBPDNCZQKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11(2)12-4-6-13(7-5-12)15(8-16(20)21)18-17(22)19-9-14(10-19)23-3/h4-7,11,14-15H,8-10H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 3-[(3-methoxyazetidine-1-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid?
3-[(3-methoxyazetidine-1-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyazetidine-1-carbonyl)amino]-3-(4-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 166279129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).