ethane;3-(ethylamino)-2-methylpropanoic acid

C12H31NO2 — CID 142901124

IUPACethane;3-(ethylamino)-2-methylpropanoic acid
SMILESCC.CC.CC.CCNCC(C)C(=O)O
InChIInChI=1S/C6H13NO2.3C2H6/c1-3-7-4-5(2)6(8)9;3*1-2/h5,7H,3-4H2,1-2H3,(H,8,9);3*1-2H3
InChIKeyALQXZWAEZRDYSV-UHFFFAOYSA-N
MW221.38 g/mol
LogP3.40
Rot. Bonds4

About ethane;3-(ethylamino)-2-methylpropanoic acid

ethane;3-(ethylamino)-2-methylpropanoic acid (PubChem CID 142901124) has the molecular formula C12H31NO2 and a molecular weight of 221.38 g/mol. Its IUPAC name is ethane;3-(ethylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Nameethane;3-(ethylamino)-2-methylpropanoic acid
PubChem CID142901124
Molecular FormulaC12H31NO2
Molecular Weight221.38 g/mol
Exact Mass221.24
IUPAC Nameethane;3-(ethylamino)-2-methylpropanoic acid
SMILESCC.CC.CC.CCNCC(C)C(=O)O
InChIInChI=1S/C6H13NO2.3C2H6/c1-3-7-4-5(2)6(8)9;3*1-2/h5,7H,3-4H2,1-2H3,(H,8,9);3*1-2H3
InChIKeyALQXZWAEZRDYSV-UHFFFAOYSA-N
XLogP3.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(ethylamino)-2-methylpropanoic acid?
The IUPAC name of ethane;3-(ethylamino)-2-methylpropanoic acid (CID 142901124) is ethane;3-(ethylamino)-2-methylpropanoic acid.
What is the SMILES notation for ethane;3-(ethylamino)-2-methylpropanoic acid?
The canonical SMILES for ethane;3-(ethylamino)-2-methylpropanoic acid is CC.CC.CC.CCNCC(C)C(=O)O.
What is the InChIKey of ethane;3-(ethylamino)-2-methylpropanoic acid?
The InChIKey is ALQXZWAEZRDYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.3C2H6/c1-3-7-4-5(2)6(8)9;3*1-2/h5,7H,3-4H2,1-2H3,(H,8,9);3*1-2H3.
What are the key properties of ethane;3-(ethylamino)-2-methylpropanoic acid?
ethane;3-(ethylamino)-2-methylpropanoic acid has a molecular weight of 221.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(ethylamino)-2-methylpropanoic acid is sourced from PubChem (CID 142901124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).