2-amino-3-(2-oxoazepan-3-yl)propanoic acid;hydrochloride

C9H17ClN2O3 — CID 70548731

IUPAC2-amino-3-(2-oxoazepan-3-yl)propanoic acid;hydrochloride
SMILESCl.NC(CC1CCCCNC1=O)C(=O)O
InChIInChI=1S/C9H16N2O3.ClH/c10-7(9(13)14)5-6-3-1-2-4-11-8(6)12;/h6-7H,1-5,10H2,(H,11,12)(H,13,14);1H
InChIKeyOPBLEUMGXQLQDE-UHFFFAOYSA-N
MW236.70 g/mol
LogP0.13
Rot. Bonds3

About 2-amino-3-(2-oxoazepan-3-yl)propanoic acid;hydrochloride

2-amino-3-(2-oxoazepan-3-yl)propanoic acid;hydrochloride (PubChem CID 70548731) has the molecular formula C9H17ClN2O3 and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-amino-3-(2-oxoazepan-3-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-(2-oxoazepan-3-yl)propanoic acid;hydrochloride
PubChem CID70548731
Molecular FormulaC9H17ClN2O3
Molecular Weight236.70 g/mol
Exact Mass236.09
IUPAC Name2-amino-3-(2-oxoazepan-3-yl)propanoic acid;hydrochloride
SMILESCl.NC(CC1CCCCNC1=O)C(=O)O
InChIInChI=1S/C9H16N2O3.ClH/c10-7(9(13)14)5-6-3-1-2-4-11-8(6)12;/h6-7H,1-5,10H2,(H,11,12)(H,13,14);1H
InChIKeyOPBLEUMGXQLQDE-UHFFFAOYSA-N
XLogP0.13
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-oxoazepan-3-yl)propanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-(2-oxoazepan-3-yl)propanoic acid;hydrochloride (CID 70548731) is 2-amino-3-(2-oxoazepan-3-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-(2-oxoazepan-3-yl)propanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-(2-oxoazepan-3-yl)propanoic acid;hydrochloride is Cl.NC(CC1CCCCNC1=O)C(=O)O.
What is the InChIKey of 2-amino-3-(2-oxoazepan-3-yl)propanoic acid;hydrochloride?
The InChIKey is OPBLEUMGXQLQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3.ClH/c10-7(9(13)14)5-6-3-1-2-4-11-8(6)12;/h6-7H,1-5,10H2,(H,11,12)(H,13,14);1H.
What are the key properties of 2-amino-3-(2-oxoazepan-3-yl)propanoic acid;hydrochloride?
2-amino-3-(2-oxoazepan-3-yl)propanoic acid;hydrochloride has a molecular weight of 236.70 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-oxoazepan-3-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 70548731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).