2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid

C11H19N3O4 — CID 65226302

IUPAC2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N1CCNC(=O)CC1)C(=O)O
InChIInChI=1S/C11H19N3O4/c1-2-8(10(16)17)7-13-11(18)14-5-3-9(15)12-4-6-14/h8H,2-7H2,1H3,(H,12,15)(H,13,18)(H,16,17)
InChIKeyBJIRIMONQSRDJW-UHFFFAOYSA-N
MW257.29 g/mol
LogP-0.37
Rot. Bonds4

About 2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid

2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid (PubChem CID 65226302) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid
PubChem CID65226302
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N1CCNC(=O)CC1)C(=O)O
InChIInChI=1S/C11H19N3O4/c1-2-8(10(16)17)7-13-11(18)14-5-3-9(15)12-4-6-14/h8H,2-7H2,1H3,(H,12,15)(H,13,18)(H,16,17)
InChIKeyBJIRIMONQSRDJW-UHFFFAOYSA-N
XLogP-0.37
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 63004650
(2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid
CID 107146054
5-oxo-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 60968905
2-[[(4-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]butanoic acid
CID 166259191
(2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 63004124
2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid
CID 65226631
3-methyl-3-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 64699564
1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one
CID 63003245
2-[[(4-cyclopentylpiperazine-1-carbonyl)amino]methyl]butanoic acid
CID 65221564
2-[[(4-methoxycarbonylpiperidine-1-carbonyl)amino]methyl]butanoic acid
CID 65217912
N-ethyl-3-oxopiperazine-1-carboxamide
CID 53017572
4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79529308

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid (CID 65226302) is 2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid is CCC(CNC(=O)N1CCNC(=O)CC1)C(=O)O.
What is the InChIKey of 2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid?
The InChIKey is BJIRIMONQSRDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-2-8(10(16)17)7-13-11(18)14-5-3-9(15)12-4-6-14/h8H,2-7H2,1H3,(H,12,15)(H,13,18)(H,16,17).
What are the key properties of 2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid?
2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid has a molecular weight of 257.29 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65226302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).