(3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid

C11H21NO2 — CID 163469377

IUPAC(3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid
SMILESC=C(CCNC)[C@@H](CCC)CC(=O)O
InChIInChI=1S/C11H21NO2/c1-4-5-10(8-11(13)14)9(2)6-7-12-3/h10,12H,2,4-8H2,1,3H3,(H,13,14)/t10-/m0/s1
InChIKeyBVHOTPPCHUZMHP-JTQLQIEISA-N
MW199.29 g/mol
LogP2.04
Rot. Bonds8

About (3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid

(3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid (PubChem CID 163469377) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid.

Molecular Properties

Compound Name(3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid
PubChem CID163469377
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid
SMILESC=C(CCNC)[C@@H](CCC)CC(=O)O
InChIInChI=1S/C11H21NO2/c1-4-5-10(8-11(13)14)9(2)6-7-12-3/h10,12H,2,4-8H2,1,3H3,(H,13,14)/t10-/m0/s1
InChIKeyBVHOTPPCHUZMHP-JTQLQIEISA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid?
The IUPAC name of (3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid (CID 163469377) is (3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid.
What is the SMILES notation for (3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid?
The canonical SMILES for (3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid is C=C(CCNC)[C@@H](CCC)CC(=O)O.
What is the InChIKey of (3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid?
The InChIKey is BVHOTPPCHUZMHP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-5-10(8-11(13)14)9(2)6-7-12-3/h10,12H,2,4-8H2,1,3H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid?
(3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-(methylamino)-4-methylidene-3-propylhexanoic acid is sourced from PubChem (CID 163469377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).