3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid

C23H34N2O6 — CID 89023249

IUPAC3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid
SMILESCCC1(c2cccc(OC(=O)O[C@H](C)CC(=O)NCCC(=O)O)c2)CCCCN(C)C1
InChIInChI=1S/C23H34N2O6/c1-4-23(11-5-6-13-25(3)16-23)18-8-7-9-19(15-18)31-22(29)30-17(2)14-20(26)24-12-10-21(27)28/h7-9,15,17H,4-6,10-14,16H2,1-3H3,(H,24,26)(H,27,28)/t17-,23?/m1/s1
InChIKeyPFQZJALTVHKZEJ-LIXIDFRTSA-N
MW434.53 g/mol
LogP3.34
Rot. Bonds9

About 3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid

3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid (PubChem CID 89023249) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is 3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid
PubChem CID89023249
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Name3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid
SMILESCCC1(c2cccc(OC(=O)O[C@H](C)CC(=O)NCCC(=O)O)c2)CCCCN(C)C1
InChIInChI=1S/C23H34N2O6/c1-4-23(11-5-6-13-25(3)16-23)18-8-7-9-19(15-18)31-22(29)30-17(2)14-20(26)24-12-10-21(27)28/h7-9,15,17H,4-6,10-14,16H2,1-3H3,(H,24,26)(H,27,28)/t17-,23?/m1/s1
InChIKeyPFQZJALTVHKZEJ-LIXIDFRTSA-N
XLogP3.34
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid (CID 89023249) is 3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid is CCC1(c2cccc(OC(=O)O[C@H](C)CC(=O)NCCC(=O)O)c2)CCCCN(C)C1.
What is the InChIKey of 3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid?
The InChIKey is PFQZJALTVHKZEJ-LIXIDFRTSA-N. The full InChI is InChI=1S/C23H34N2O6/c1-4-23(11-5-6-13-25(3)16-23)18-8-7-9-19(15-18)31-22(29)30-17(2)14-20(26)24-12-10-21(27)28/h7-9,15,17H,4-6,10-14,16H2,1-3H3,(H,24,26)(H,27,28)/t17-,23?/m1/s1.
What are the key properties of 3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid?
3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid has a molecular weight of 434.53 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]carbonyloxybutanoyl]amino]propanoic acid is sourced from PubChem (CID 89023249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).