(3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid

C9H19NO2 — CID 11367270

IUPAC(3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)[C@H](C)N
InChIInChI=1S/C9H19NO2/c1-6(2)4-8(7(3)10)5-9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)/t7-,8?/m0/s1
InChIKeyIRQCKMBXGOKUDW-JAMMHHFISA-N
MW173.26 g/mol
LogP1.47
Rot. Bonds5

About (3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid

(3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid (PubChem CID 11367270) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid
PubChem CID11367270
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)[C@H](C)N
InChIInChI=1S/C9H19NO2/c1-6(2)4-8(7(3)10)5-9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)/t7-,8?/m0/s1
InChIKeyIRQCKMBXGOKUDW-JAMMHHFISA-N
XLogP1.47
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid (CID 11367270) is (3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid is CC(C)CC(CC(=O)O)[C@H](C)N.
What is the InChIKey of (3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid?
The InChIKey is IRQCKMBXGOKUDW-JAMMHHFISA-N. The full InChI is InChI=1S/C9H19NO2/c1-6(2)4-8(7(3)10)5-9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)/t7-,8?/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid?
(3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid has a molecular weight of 173.26 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid is sourced from PubChem (CID 11367270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).