2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid

C12H23N3O3 — CID 65228581

IUPAC2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCCC(CN)C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-2-10(8-13)12(18)15-5-3-4-14(6-7-15)9-11(16)17/h10H,2-9,13H2,1H3,(H,16,17)
InChIKeyYBWSVXFFTHIQDS-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.41
Rot. Bonds5

About 2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 65228581) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID65228581
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCCC(CN)C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-2-10(8-13)12(18)15-5-3-4-14(6-7-15)9-11(16)17/h10H,2-9,13H2,1H3,(H,16,17)
InChIKeyYBWSVXFFTHIQDS-UHFFFAOYSA-N
XLogP-0.41
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 65227500
2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825510
2-[4-[2-(aminomethyl)pentanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 65227502
2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid
CID 114246008
2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid
CID 82011803
2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid
CID 55119006
2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid
CID 61173409
2-(aminomethyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butan-1-one
CID 65229983
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(2-bromobutanoyl)-1,4-diazepan-1-yl]acetamide
CID 62855599
2-[1-[2-(aminomethyl)butanoyl]piperidin-3-yl]acetic acid
CID 65228465
2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823273

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid (CID 65228581) is 2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid is CCC(CN)C(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is YBWSVXFFTHIQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-2-10(8-13)12(18)15-5-3-4-14(6-7-15)9-11(16)17/h10H,2-9,13H2,1H3,(H,16,17).
What are the key properties of 2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 257.33 g/mol, XLogP of -0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65228581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).