2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid

C15H28N2O3 — CID 52983772

IUPAC2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCN1CCCCCC1)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-12(2)11-13(15(19)20)16-14(18)7-10-17-8-5-3-4-6-9-17/h12-13H,3-11H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyOPEVLPATSGBUFQ-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.87
Rot. Bonds7

About 2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid

2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid (PubChem CID 52983772) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid
PubChem CID52983772
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCN1CCCCCC1)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-12(2)11-13(15(19)20)16-14(18)7-10-17-8-5-3-4-6-9-17/h12-13H,3-11H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyOPEVLPATSGBUFQ-UHFFFAOYSA-N
XLogP1.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 82042989
4-methyl-2-[3-(3-methylpiperidin-1-yl)propanoylamino]pentanoic acid
CID 52983770
2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid
CID 119188476
2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoic acid
CID 43170163
(2R)-2-[4-(azepan-1-yl)butanoylamino]-3-hydroxypropanoic acid
CID 126447638
(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid
CID 10539933
(2S)-4-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 61475849
(2S)-4-methyl-2-(piperidin-1-ylamino)pentanoic acid
CID 175009687
N'-butan-2-yl-3-piperidin-1-ylpropanehydrazide
CID 4143849
(2S)-4-methyl-2-[(2-morpholin-4-ylacetyl)amino]pentanoic acid
CID 90040549
(2R)-4-methyl-2-[(2-piperazin-1-ylacetyl)amino]pentanoic acid
CID 78975617
(2R)-4-methyl-2-[(4-morpholin-4-yl-4-oxobutanoyl)amino]pentanoic acid
CID 119363098

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid (CID 52983772) is 2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CCN1CCCCCC1)C(=O)O.
What is the InChIKey of 2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid?
The InChIKey is OPEVLPATSGBUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-12(2)11-13(15(19)20)16-14(18)7-10-17-8-5-3-4-6-9-17/h12-13H,3-11H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid?
2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid has a molecular weight of 284.40 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 52983772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).