(3S)-3-[(1R)-1-aminoethyl]hexanoic acid

C8H17NO2 — CID 11171134

IUPAC(3S)-3-[(1R)-1-aminoethyl]hexanoic acid
SMILESCCCC(CC(=O)O)[C@@H](C)N
InChIInChI=1S/C8H17NO2/c1-3-4-7(6(2)9)5-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t6-,7?/m1/s1
InChIKeyWSXNEJJHTCOJIL-ULUSZKPHSA-N
MW159.23 g/mol
LogP1.22
Rot. Bonds5

About (3S)-3-[(1R)-1-aminoethyl]hexanoic acid

(3S)-3-[(1R)-1-aminoethyl]hexanoic acid (PubChem CID 11171134) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-aminoethyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-aminoethyl]hexanoic acid
PubChem CID11171134
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(3S)-3-[(1R)-1-aminoethyl]hexanoic acid
SMILESCCCC(CC(=O)O)[C@@H](C)N
InChIInChI=1S/C8H17NO2/c1-3-4-7(6(2)9)5-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t6-,7?/m1/s1
InChIKeyWSXNEJJHTCOJIL-ULUSZKPHSA-N
XLogP1.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-aminoethyl]hexanoic acid?
The IUPAC name of (3S)-3-[(1R)-1-aminoethyl]hexanoic acid (CID 11171134) is (3S)-3-[(1R)-1-aminoethyl]hexanoic acid.
What is the SMILES notation for (3S)-3-[(1R)-1-aminoethyl]hexanoic acid?
The canonical SMILES for (3S)-3-[(1R)-1-aminoethyl]hexanoic acid is CCCC(CC(=O)O)[C@@H](C)N.
What is the InChIKey of (3S)-3-[(1R)-1-aminoethyl]hexanoic acid?
The InChIKey is WSXNEJJHTCOJIL-ULUSZKPHSA-N. The full InChI is InChI=1S/C8H17NO2/c1-3-4-7(6(2)9)5-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t6-,7?/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-aminoethyl]hexanoic acid?
(3S)-3-[(1R)-1-aminoethyl]hexanoic acid has a molecular weight of 159.23 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-aminoethyl]hexanoic acid is sourced from PubChem (CID 11171134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).