2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid

C11H21N3O3 — CID 62825510

IUPAC2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC(CN)C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C11H21N3O3/c1-9(7-12)11(17)14-4-2-3-13(5-6-14)8-10(15)16/h9H,2-8,12H2,1H3,(H,15,16)
InChIKeyVNJAKTGKMGUPKA-UHFFFAOYSA-N
MW243.31 g/mol
LogP-0.80
Rot. Bonds4

About 2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62825510) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62825510
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC(CN)C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C11H21N3O3/c1-9(7-12)11(17)14-4-2-3-13(5-6-14)8-10(15)16/h9H,2-8,12H2,1H3,(H,15,16)
InChIKeyVNJAKTGKMGUPKA-UHFFFAOYSA-N
XLogP-0.80
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid
CID 65228581
2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid
CID 114246008
2-[4-(2-methylpentanoyl)piperazin-1-yl]acetic acid
CID 43521431
2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid
CID 82011803
2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide
CID 55111046
2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825178
2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid
CID 55119006
2-[4-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824808
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
4-[4-(2-amino-2-oxoethyl)-1,4-diazepan-1-yl]-2,3-dimethyl-4-oxobutanoic acid
CID 103497872
2-[4-(6-amino-2-methylheptanoyl)-1,4-diazepan-1-yl]acetamide
CID 65292332
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one
CID 43251391

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid (CID 62825510) is 2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid is CC(CN)C(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is VNJAKTGKMGUPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-9(7-12)11(17)14-4-2-3-13(5-6-14)8-10(15)16/h9H,2-8,12H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 243.31 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-2-methylpropanoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62825510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).