2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid

C11H21N3O3 — CID 62901402

IUPAC2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCCC(C(N)=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C11H21N3O3/c1-2-9(11(12)17)14-5-3-4-13(6-7-14)8-10(15)16/h9H,2-8H2,1H3,(H2,12,17)(H,15,16)
InChIKeyVJJJUUOHSOPHEJ-UHFFFAOYSA-N
MW243.31 g/mol
LogP-0.66
Rot. Bonds5

About 2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid

2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62901402) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62901402
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid
SMILESCCC(C(N)=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C11H21N3O3/c1-2-9(11(12)17)14-5-3-4-13(6-7-14)8-10(15)16/h9H,2-8H2,1H3,(H2,12,17)(H,15,16)
InChIKeyVJJJUUOHSOPHEJ-UHFFFAOYSA-N
XLogP-0.66
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetic acid
CID 15838489
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
CID 63341754
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]acetamide
CID 63341842
2-[4-(1-cyclopentylethyl)-1,4-diazepan-1-yl]acetic acid
CID 65061835
(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid
CID 118613543
(2R)-2-(4-tert-butylpiperazin-1-yl)butanamide
CID 157427714
2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane
CID 144982052
2-[4-[1-(4-fluorophenyl)propyl]-1,4-diazepan-1-yl]acetic acid
CID 65061692
2-(8-azaspiro[4.5]decan-8-yl)butanamide
CID 63159383

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid (CID 62901402) is 2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid is CCC(C(N)=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is VJJJUUOHSOPHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-2-9(11(12)17)14-5-3-4-13(6-7-14)8-10(15)16/h9H,2-8H2,1H3,(H2,12,17)(H,15,16).
What are the key properties of 2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 243.31 g/mol, XLogP of -0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-amino-1-oxobutan-2-yl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62901402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).