sodium 3-(cyclohexylamino)propanoate

C9H16NNaO2 — CID 90478284

IUPACsodium 3-(cyclohexylamino)propanoate
SMILESO=C([O-])CCNC1CCCCC1.[Na+]
InChIInChI=1S/C9H17NO2.Na/c11-9(12)6-7-10-8-4-2-1-3-5-8;/h8,10H,1-7H2,(H,11,12);/q;+1/p-1
InChIKeyDBAPASFLLZECEP-UHFFFAOYSA-M
MW193.22 g/mol
LogP-2.95
Rot. Bonds4

About sodium 3-(cyclohexylamino)propanoate

sodium 3-(cyclohexylamino)propanoate (PubChem CID 90478284) has the molecular formula C9H16NNaO2 and a molecular weight of 193.22 g/mol. Its IUPAC name is sodium 3-(cyclohexylamino)propanoate.

Molecular Properties

Compound Namesodium 3-(cyclohexylamino)propanoate
PubChem CID90478284
Molecular FormulaC9H16NNaO2
Molecular Weight193.22 g/mol
Exact Mass193.11
IUPAC Namesodium 3-(cyclohexylamino)propanoate
SMILESO=C([O-])CCNC1CCCCC1.[Na+]
InChIInChI=1S/C9H17NO2.Na/c11-9(12)6-7-10-8-4-2-1-3-5-8;/h8,10H,1-7H2,(H,11,12);/q;+1/p-1
InChIKeyDBAPASFLLZECEP-UHFFFAOYSA-M
XLogP-2.95
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-2.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(cyclohexylamino)propanoate?
The IUPAC name of sodium 3-(cyclohexylamino)propanoate (CID 90478284) is sodium 3-(cyclohexylamino)propanoate.
What is the SMILES notation for sodium 3-(cyclohexylamino)propanoate?
The canonical SMILES for sodium 3-(cyclohexylamino)propanoate is O=C([O-])CCNC1CCCCC1.[Na+].
What is the InChIKey of sodium 3-(cyclohexylamino)propanoate?
The InChIKey is DBAPASFLLZECEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17NO2.Na/c11-9(12)6-7-10-8-4-2-1-3-5-8;/h8,10H,1-7H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3-(cyclohexylamino)propanoate?
sodium 3-(cyclohexylamino)propanoate has a molecular weight of 193.22 g/mol, XLogP of -2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(cyclohexylamino)propanoate is sourced from PubChem (CID 90478284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).