2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid

C13H24N2O3 — CID 82042271

IUPAC2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(C)(C)N1CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-10(11(16)17)14-12(18)13(2,3)15-8-6-4-5-7-9-15/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeySVVVYQOZGOIHTJ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.23
Rot. Bonds4

About 2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid

2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid (PubChem CID 82042271) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid
PubChem CID82042271
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(C)(C)N1CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-10(11(16)17)14-12(18)13(2,3)15-8-6-4-5-7-9-15/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeySVVVYQOZGOIHTJ-UHFFFAOYSA-N
XLogP1.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(azepan-1-yl)-2,2-dimethylpropanoyl]amino]propanoic acid
CID 82043040
(2S)-2-(piperidine-1-carbonylamino)propanoic acid
CID 945005
(2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid
CID 119370307
(2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
CID 139669849
(2S)-2-[(2-amino-2-methylpropanoyl)amino]propanoic acid
CID 54118919
2-methyl-2-pyrrolidin-1-ylpropanoic acid
CID 22311931
2-amino-2-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)propanamide
CID 61267195
2,2,4-trimethyl-4-pyrrolidin-1-ylpentan-3-one
CID 79056343
(2S,3S)-3-methyl-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]pentanoic acid
CID 80548885
2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid
CID 43823825
N-[(1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-2-pyrrolidin-1-ylpropanamide
CID 126435534
2-methyl-N-[(R)-phenyl(pyridin-4-yl)methyl]-2-pyrrolidin-1-ylpropanamide
CID 125155588

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid (CID 82042271) is 2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid is CC(NC(=O)C(C)(C)N1CCCCCC1)C(=O)O.
What is the InChIKey of 2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid?
The InChIKey is SVVVYQOZGOIHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10(11(16)17)14-12(18)13(2,3)15-8-6-4-5-7-9-15/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid?
2-[[2-(azepan-1-yl)-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.23, 4 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)-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 82042271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).