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

C12H21N3O4 — CID 65364098

IUPAC3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCCN(C(=O)N1CCCNC(=O)C1)C(C)CC(=O)O
InChIInChI=1S/C12H21N3O4/c1-3-15(9(2)7-11(17)18)12(19)14-6-4-5-13-10(16)8-14/h9H,3-8H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyRRGFZWZTQOKWIA-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.11
Rot. Bonds4

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

3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid (PubChem CID 65364098) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
PubChem CID65364098
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCCN(C(=O)N1CCCNC(=O)C1)C(C)CC(=O)O
InChIInChI=1S/C12H21N3O4/c1-3-15(9(2)7-11(17)18)12(19)14-6-4-5-13-10(16)8-14/h9H,3-8H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyRRGFZWZTQOKWIA-UHFFFAOYSA-N
XLogP0.11
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-dioxopiperazine-1-carbonyl)-ethylamino]butanoic acid
CID 66062224
3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 65364140
2-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid
CID 79256938
4-(3-aminobutanoyl)-1,4-diazepan-2-one
CID 65366461
3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 65364092
2-[cyclopentyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]acetic acid
CID 65363951
4-(4-amino-3-methylbutanoyl)-1,4-diazepan-2-one
CID 81080784
ethyl 3-oxo-1,4-diazepane-1-carboxylate
CID 62897975
4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one
CID 65366124
(2S)-4-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 65363653
2-[methyl-(3-oxopiperazine-1-carbonyl)amino]acetic acid
CID 43135726
4-pentanoyl-1,4-diazepan-2-one
CID 62898703

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid (CID 65364098) is 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid is CCN(C(=O)N1CCCNC(=O)C1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is RRGFZWZTQOKWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-3-15(9(2)7-11(17)18)12(19)14-6-4-5-13-10(16)8-14/h9H,3-8H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 65364098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).