2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid

C19H26N2O5 — CID 23322524

IUPAC2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CN1CCCCCC(NC(CCc2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C19H26N2O5/c22-17(23)13-21-12-6-2-5-9-15(18(21)24)20-16(19(25)26)11-10-14-7-3-1-4-8-14/h1,3-4,7-8,15-16,20H,2,5-6,9-13H2,(H,22,23)(H,25,26)
InChIKeySLHZGQUSIZGOKT-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.52
Rot. Bonds8

About 2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid

2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid (PubChem CID 23322524) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid
PubChem CID23322524
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CN1CCCCCC(NC(CCc2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C19H26N2O5/c22-17(23)13-21-12-6-2-5-9-15(18(21)24)20-16(19(25)26)11-10-14-7-3-1-4-8-14/h1,3-4,7-8,15-16,20H,2,5-6,9-13H2,(H,22,23)(H,25,26)
InChIKeySLHZGQUSIZGOKT-UHFFFAOYSA-N
XLogP1.52
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid?
The IUPAC name of 2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid (CID 23322524) is 2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid is O=C(O)CN1CCCCCC(NC(CCc2ccccc2)C(=O)O)C1=O.
What is the InChIKey of 2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid?
The InChIKey is SLHZGQUSIZGOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c22-17(23)13-21-12-6-2-5-9-15(18(21)24)20-16(19(25)26)11-10-14-7-3-1-4-8-14/h1,3-4,7-8,15-16,20H,2,5-6,9-13H2,(H,22,23)(H,25,26).
What are the key properties of 2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid?
2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid has a molecular weight of 362.43 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 23322524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).