2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid

C13H25N3O3 — CID 82011803

IUPAC2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC(CN)CCC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-11(9-14)3-4-12(17)16-6-2-5-15(7-8-16)10-13(18)19/h11H,2-10,14H2,1H3,(H,18,19)
InChIKeyBMBFFJQEYNOHJK-UHFFFAOYSA-N
MW271.36 g/mol
LogP-0.02
Rot. Bonds6

About 2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 82011803) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID82011803
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC(CN)CCC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-11(9-14)3-4-12(17)16-6-2-5-15(7-8-16)10-13(18)19/h11H,2-10,14H2,1H3,(H,18,19)
InChIKeyBMBFFJQEYNOHJK-UHFFFAOYSA-N
XLogP-0.02
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpentan-1-one
CID 82683408
2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825510
2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823391
5-amino-4-methyl-1-[4-(3-methylbutanoyl)piperazin-1-yl]pentan-1-one
CID 82011875
5-amino-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methylpentan-1-one
CID 82689328
2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid
CID 55118909
5-amino-4-methyl-1-(4-methylazepan-1-yl)pentan-1-one
CID 82689210
2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid
CID 65228581
2-[4-(4-aminopentanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 120564514
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 43251875
5-amino-1-[(3S)-3-hydroxypiperidin-1-yl]-4-methylpentan-1-one
CID 107222947
1-[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-2-propan-2-yloxyethanone
CID 112601684

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid (CID 82011803) is 2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid is CC(CN)CCC(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is BMBFFJQEYNOHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-11(9-14)3-4-12(17)16-6-2-5-15(7-8-16)10-13(18)19/h11H,2-10,14H2,1H3,(H,18,19).
What are the key properties of 2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 271.36 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 82011803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).