3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid

C18H23N3O5 — CID 119222971

IUPAC3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(=O)CN2CCCCCC2=O)cc1
InChIInChI=1S/C18H23N3O5/c22-15(12-21-11-3-1-2-4-16(21)23)20-14-7-5-13(6-8-14)18(26)19-10-9-17(24)25/h5-8H,1-4,9-12H2,(H,19,26)(H,20,22)(H,24,25)
InChIKeyAWNBIWXCKGDNAW-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.23
Rot. Bonds7

About 3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid (PubChem CID 119222971) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid
PubChem CID119222971
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(=O)CN2CCCCCC2=O)cc1
InChIInChI=1S/C18H23N3O5/c22-15(12-21-11-3-1-2-4-16(21)23)20-14-7-5-13(6-8-14)18(26)19-10-9-17(24)25/h5-8H,1-4,9-12H2,(H,19,26)(H,20,22)(H,24,25)
InChIKeyAWNBIWXCKGDNAW-UHFFFAOYSA-N
XLogP1.23
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

4-[[2-(2-oxopiperidin-1-yl)acetyl]amino]benzamide
CID 110689860
N-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]sulfonylbenzamide
CID 142011693
3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 39182729
4-methyl-3-[[2-(2-oxopiperidin-1-yl)acetyl]amino]-N-propylbenzamide
CID 131943171
methyl 4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 9068811
4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid
CID 119165488
3-[3-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]propanoic acid
CID 120613759
2-[[2-(2-oxoazocan-1-yl)acetyl]amino]acetic acid
CID 119171385
3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid
CID 119223026
3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241089
3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid
CID 119223043
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78866546

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid (CID 119222971) is 3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(NC(=O)CN2CCCCCC2=O)cc1.
What is the InChIKey of 3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is AWNBIWXCKGDNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-15(12-21-11-3-1-2-4-16(21)23)20-14-7-5-13(6-8-14)18(26)19-10-9-17(24)25/h5-8H,1-4,9-12H2,(H,19,26)(H,20,22)(H,24,25).
What are the key properties of 3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 361.40 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 119222971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).