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

C12H23N3O3 — CID 81073099

IUPAC4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CN1CCCNCC1)CC(=O)O
InChIInChI=1S/C12H23N3O3/c1-10(7-12(17)18)8-14-11(16)9-15-5-2-3-13-4-6-15/h10,13H,2-9H2,1H3,(H,14,16)(H,17,18)
InChIKeyLOZIONVARAZKJU-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.49
Rot. Bonds6

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

4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 81073099) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID81073099
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)CN1CCCNCC1)CC(=O)O
InChIInChI=1S/C12H23N3O3/c1-10(7-12(17)18)8-14-11(16)9-15-5-2-3-13-4-6-15/h10,13H,2-9H2,1H3,(H,14,16)(H,17,18)
InChIKeyLOZIONVARAZKJU-UHFFFAOYSA-N
XLogP-0.49
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.49
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
3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]pentanoic acid
CID 81073298
3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid
CID 62833118
2-(1,4-diazepan-1-yl)-N-(2,2-dimethoxyethyl)acetamide
CID 62839766
N-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethyl]-2-methylpropanamide
CID 62839250
5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid
CID 82846036
2-(1,4-diazepan-1-yl)-N-(3-methylbutan-2-yl)acetamide;hydrochloride
CID 119906862
2-(1,4-diazepan-1-yl)-N-(2-methylsulfonylethyl)acetamide
CID 62837051
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
2-hydroxy-3-[(2-piperazin-1-ylacetyl)amino]propanoic acid
CID 66167593
2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)acetamide
CID 62839599
N-(2-methoxypropyl)-2-piperazin-1-ylacetamide;dihydrochloride
CID 69457989

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid (CID 81073099) is 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid is CC(CNC(=O)CN1CCCNCC1)CC(=O)O.
What is the InChIKey of 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is LOZIONVARAZKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-10(7-12(17)18)8-14-11(16)9-15-5-2-3-13-4-6-15/h10,13H,2-9H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid?
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 257.33 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 81073099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).