2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid

C14H26N2O3 — CID 82042989

IUPAC2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CN1CCCCCC1)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-11(2)9-12(14(18)19)15-13(17)10-16-7-5-3-4-6-8-16/h11-12H,3-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyFXJYHFQXVYWADG-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.48
Rot. Bonds6

About 2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid

2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 82042989) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid
PubChem CID82042989
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CN1CCCCCC1)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-11(2)9-12(14(18)19)15-13(17)10-16-7-5-3-4-6-8-16/h11-12H,3-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyFXJYHFQXVYWADG-UHFFFAOYSA-N
XLogP1.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(azepan-1-yl)propanoylamino]-4-methylpentanoic acid
CID 52983772
(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
(2S)-4-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide
CID 164701774
(2S)-4-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 61475849
2-(azepan-1-yl)-N-(3-methylbutan-2-yl)acetamide
CID 86908322
(2S)-4-methyl-2-(piperidin-1-ylamino)pentanoic acid
CID 175009687
4-methyl-2-[3-(3-methylpiperidin-1-yl)propanoylamino]pentanoic acid
CID 52983770
(2S)-4-methyl-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]pentanoic acid
CID 119361545
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 118673135

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid (CID 82042989) is 2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CN1CCCCCC1)C(=O)O.
What is the InChIKey of 2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is FXJYHFQXVYWADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-11(2)9-12(14(18)19)15-13(17)10-16-7-5-3-4-6-8-16/h11-12H,3-10H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid?
2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 270.37 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 82042989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).