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

C11H19N3O4 — CID 63004650

IUPAC2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
SMILESCCCC(NC(=O)N1CCNC(=O)CC1)C(=O)O
InChIInChI=1S/C11H19N3O4/c1-2-3-8(10(16)17)13-11(18)14-6-4-9(15)12-5-7-14/h8H,2-7H2,1H3,(H,12,15)(H,13,18)(H,16,17)
InChIKeyXUOMNWKDTHBWQH-UHFFFAOYSA-N
MW257.29 g/mol
LogP-0.23
Rot. Bonds4

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

2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid (PubChem CID 63004650) 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]pentanoic acid.

Molecular Properties

Compound Name2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
PubChem CID63004650
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
SMILESCCCC(NC(=O)N1CCNC(=O)CC1)C(=O)O
InChIInChI=1S/C11H19N3O4/c1-2-3-8(10(16)17)13-11(18)14-6-4-9(15)12-5-7-14/h8H,2-7H2,1H3,(H,12,15)(H,13,18)(H,16,17)
InChIKeyXUOMNWKDTHBWQH-UHFFFAOYSA-N
XLogP-0.23
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 ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid
CID 107146054
2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226302
5-oxo-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 60968905
(2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 107825580
(2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 63004124
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
CID 107565857
5-amino-5-oxo-2-[(3-oxopiperazine-1-carbonyl)amino]pentanoic acid
CID 61181984
(2R)-2-[(2-ethyl-3-oxopiperazine-1-carbonyl)amino]pentanoic acid
CID 107566992
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107566616
(2R)-2-[(4-propan-2-ylpiperazine-1-carbonyl)amino]pentanoic acid
CID 107566252
(2R)-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 107566112
1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one
CID 63003245

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid?
The IUPAC name of 2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid (CID 63004650) is 2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid?
The canonical SMILES for 2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid is CCCC(NC(=O)N1CCNC(=O)CC1)C(=O)O.
What is the InChIKey of 2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid?
The InChIKey is XUOMNWKDTHBWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-2-3-8(10(16)17)13-11(18)14-6-4-9(15)12-5-7-14/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]pentanoic acid?
2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid has a molecular weight of 257.29 g/mol, XLogP of -0.23, 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]pentanoic acid is sourced from PubChem (CID 63004650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).