4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid

C13H23N3O4 — CID 122022698

IUPAC4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCCCN1CCCN(C(=O)NCCCC(=O)O)CC1=O
InChIInChI=1S/C13H23N3O4/c1-2-7-15-8-4-9-16(10-11(15)17)13(20)14-6-3-5-12(18)19/h2-10H2,1H3,(H,14,20)(H,18,19)
InChIKeyVKXMCGXQKKINAG-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.51
Rot. Bonds6

About 4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid

4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid (PubChem CID 122022698) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
PubChem CID122022698
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCCCN1CCCN(C(=O)NCCCC(=O)O)CC1=O
InChIInChI=1S/C13H23N3O4/c1-2-7-15-8-4-9-16(10-11(15)17)13(20)14-6-3-5-12(18)19/h2-10H2,1H3,(H,14,20)(H,18,19)
InChIKeyVKXMCGXQKKINAG-UHFFFAOYSA-N
XLogP0.51
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122022705
N-[2-(1H-indol-3-yl)ethyl]-3-oxo-4-propyl-1,4-diazepane-1-carboxamide
CID 99791562
2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026089
4-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 61183034
5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 65363801
N-[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-oxo-4-propyl-1,4-diazepane-1-carboxamide
CID 99830188
4-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid
CID 139516844
N-[(2R,3R)-3-morpholin-4-ylbutan-2-yl]-3-oxo-4-propyl-1,4-diazepane-1-carboxamide
CID 124622042
2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61193497
3-oxo-4-propyl-N-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxamide
CID 119045535
4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022945

Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid (CID 122022698) is 4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid is CCCN1CCCN(C(=O)NCCCC(=O)O)CC1=O.
What is the InChIKey of 4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is VKXMCGXQKKINAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-2-7-15-8-4-9-16(10-11(15)17)13(20)14-6-3-5-12(18)19/h2-10H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 285.34 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122022698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).