2-[(5-oxo-1,4-diazepane-1-carbonyl)-prop-2-enylamino]acetic acid

C11H17N3O4 — CID 79286262

IUPAC2-[(5-oxo-1,4-diazepane-1-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H17N3O4/c1-2-5-14(8-10(16)17)11(18)13-6-3-9(15)12-4-7-13/h2H,1,3-8H2,(H,12,15)(H,16,17)
InChIKeyRQJNNPMTQKLGOG-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.50
Rot. Bonds4

About 2-[(5-oxo-1,4-diazepane-1-carbonyl)-prop-2-enylamino]acetic acid

2-[(5-oxo-1,4-diazepane-1-carbonyl)-prop-2-enylamino]acetic acid (PubChem CID 79286262) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[(5-oxo-1,4-diazepane-1-carbonyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-oxo-1,4-diazepane-1-carbonyl)-prop-2-enylamino]acetic acid
PubChem CID79286262
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-[(5-oxo-1,4-diazepane-1-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H17N3O4/c1-2-5-14(8-10(16)17)11(18)13-6-3-9(15)12-4-7-13/h2H,1,3-8H2,(H,12,15)(H,16,17)
InChIKeyRQJNNPMTQKLGOG-UHFFFAOYSA-N
XLogP-0.50
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[morpholine-4-carbonyl(prop-2-enyl)amino]acetic acid
CID 79262594
2-[[4-(dimethylamino)piperidine-1-carbonyl]-prop-2-enylamino]acetic acid
CID 79275611
2-[prop-2-enyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid
CID 114490421
N,N-bis(prop-2-enyl)piperazine-1-carboxamide
CID 70546144
3-[cyclopropyl-(5-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 63004828
2-[methyl-(3-oxopiperazine-1-carbonyl)amino]acetic acid
CID 43135726
2-[[4-(acetamidomethyl)piperidine-1-carbonyl]-prop-2-enylamino]acetic acid
CID 102736756
2-[(2,6-dimethylmorpholine-4-carbonyl)-prop-2-enylamino]acetic acid
CID 79275838
2-[prop-2-enyl-(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]acetic acid
CID 79284954
3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
CID 64894985
1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 63002706
1-[(E)-but-2-enoyl]-1,4-diazepan-5-one
CID 63004581

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-1,4-diazepane-1-carbonyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(5-oxo-1,4-diazepane-1-carbonyl)-prop-2-enylamino]acetic acid (CID 79286262) is 2-[(5-oxo-1,4-diazepane-1-carbonyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(5-oxo-1,4-diazepane-1-carbonyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(5-oxo-1,4-diazepane-1-carbonyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 2-[(5-oxo-1,4-diazepane-1-carbonyl)-prop-2-enylamino]acetic acid?
The InChIKey is RQJNNPMTQKLGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-2-5-14(8-10(16)17)11(18)13-6-3-9(15)12-4-7-13/h2H,1,3-8H2,(H,12,15)(H,16,17).
What are the key properties of 2-[(5-oxo-1,4-diazepane-1-carbonyl)-prop-2-enylamino]acetic acid?
2-[(5-oxo-1,4-diazepane-1-carbonyl)-prop-2-enylamino]acetic acid has a molecular weight of 255.27 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 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)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79286262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).