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

C13H25N3O3 — CID 81073298

IUPAC3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)CN1CCCNCC1)CC(=O)O
InChIInChI=1S/C13H25N3O3/c1-2-11(8-13(18)19)9-15-12(17)10-16-6-3-4-14-5-7-16/h11,14H,2-10H2,1H3,(H,15,17)(H,18,19)
InChIKeyKSRZJMQLDUWQAE-UHFFFAOYSA-N
MW271.36 g/mol
LogP-0.10
Rot. Bonds7

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

3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]pentanoic acid (PubChem CID 81073298) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]pentanoic acid
PubChem CID81073298
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)CN1CCCNCC1)CC(=O)O
InChIInChI=1S/C13H25N3O3/c1-2-11(8-13(18)19)9-15-12(17)10-16-6-3-4-14-5-7-16/h11,14H,2-10H2,1H3,(H,15,17)(H,18,19)
InChIKeyKSRZJMQLDUWQAE-UHFFFAOYSA-N
XLogP-0.10
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 81073099
3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid
CID 62833118
2-(1,4-diazepan-1-yl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65035920
2-(1,4-diazepan-1-yl)-N-(2,2-dimethoxyethyl)acetamide
CID 62839766
3-[(piperazine-1-carbonylamino)methyl]pentanoic acid
CID 81069478
N-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]ethyl]-2-methylpropanamide
CID 62839250
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
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-(diethylamino)ethyl]acetamide
CID 54773681

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]pentanoic acid (CID 81073298) is 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]pentanoic acid is CCC(CNC(=O)CN1CCCNCC1)CC(=O)O.
What is the InChIKey of 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]pentanoic acid?
The InChIKey is KSRZJMQLDUWQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-2-11(8-13(18)19)9-15-12(17)10-16-6-3-4-14-5-7-16/h11,14H,2-10H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]pentanoic acid?
3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]pentanoic acid has a molecular weight of 271.36 g/mol, XLogP of -0.10, 7 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]methyl]pentanoic acid is sourced from PubChem (CID 81073298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).