3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid

C11H21N3O3 — CID 62833118

IUPAC3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)CN1CCCNCC1)C(=O)O
InChIInChI=1S/C11H21N3O3/c1-9(11(16)17)7-13-10(15)8-14-5-2-3-12-4-6-14/h9,12H,2-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyWHBBWOQOKWSETC-UHFFFAOYSA-N
MW243.31 g/mol
LogP-0.88
Rot. Bonds5

About 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid

3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid (PubChem CID 62833118) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid
PubChem CID62833118
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)CN1CCCNCC1)C(=O)O
InChIInChI=1S/C11H21N3O3/c1-9(11(16)17)7-13-10(15)8-14-5-2-3-12-4-6-14/h9,12H,2-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyWHBBWOQOKWSETC-UHFFFAOYSA-N
XLogP-0.88
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65035920
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 81073099
2-(1,4-diazepan-1-yl)-N-(2,2-dimethoxyethyl)acetamide
CID 62839766
3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]pentanoic acid
CID 81073298
N-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethyl]-2-methylpropanamide
CID 62839250
2-hydroxy-3-[(2-piperazin-1-ylacetyl)amino]propanoic acid
CID 66167593
2-(1,4-diazepan-1-yl)-N-(2-methylsulfonylethyl)acetamide
CID 62837051
2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)acetamide
CID 62839599
2-(1,4-diazepan-1-yl)-N-(3-methylbutan-2-yl)acetamide;hydrochloride
CID 119906862
N-(2-methoxypropyl)-2-piperazin-1-ylacetamide;dihydrochloride
CID 69457989
2-[(2-piperazin-1-ylacetyl)amino]propanoic acid
CID 61157899
2-(1,4-diazepan-1-yl)acetohydrazide
CID 63577135

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid (CID 62833118) is 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid is CC(CNC(=O)CN1CCCNCC1)C(=O)O.
What is the InChIKey of 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is WHBBWOQOKWSETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-9(11(16)17)7-13-10(15)8-14-5-2-3-12-4-6-14/h9,12H,2-8H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid?
3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 243.31 g/mol, XLogP of -0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62833118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).