(2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid

C12H22N2O3 — CID 119370307

IUPAC(2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid
SMILESCC(C(=O)N[C@H](C)C(=O)O)N1CCCCCC1
InChIInChI=1S/C12H22N2O3/c1-9(12(16)17)13-11(15)10(2)14-7-5-3-4-6-8-14/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)/t9-,10?/m1/s1
InChIKeyZLDDRZYQBHVEMH-YHMJZVADSA-N
MW242.32 g/mol
LogP0.84
Rot. Bonds4

About (2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid

(2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid (PubChem CID 119370307) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid
PubChem CID119370307
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid
SMILESCC(C(=O)N[C@H](C)C(=O)O)N1CCCCCC1
InChIInChI=1S/C12H22N2O3/c1-9(12(16)17)13-11(15)10(2)14-7-5-3-4-6-8-14/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)/t9-,10?/m1/s1
InChIKeyZLDDRZYQBHVEMH-YHMJZVADSA-N
XLogP0.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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N-phenyl-2-piperidin-1-ylpropanamide
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2-(azepan-1-yl)-N-[3-(2-hydroxyethoxy)propyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid (CID 119370307) is (2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid is CC(C(=O)N[C@H](C)C(=O)O)N1CCCCCC1.
What is the InChIKey of (2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid?
The InChIKey is ZLDDRZYQBHVEMH-YHMJZVADSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(12(16)17)13-11(15)10(2)14-7-5-3-4-6-8-14/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)/t9-,10?/m1/s1.
What are the key properties of (2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid?
(2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(azepan-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 119370307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).