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

C9H19NO2 — CID 11148007

IUPAC(3S)-3-[(1R)-1-aminoethyl]heptanoic acid
SMILESCCCCC(CC(=O)O)[C@@H](C)N
InChIInChI=1S/C9H19NO2/c1-3-4-5-8(7(2)10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8?/m1/s1
InChIKeyJPCOHXKCCIRPJX-GVHYBUMESA-N
MW173.26 g/mol
LogP1.61
Rot. Bonds6

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

(3S)-3-[(1R)-1-aminoethyl]heptanoic acid (PubChem CID 11148007) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-aminoethyl]heptanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-aminoethyl]heptanoic acid
PubChem CID11148007
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(3S)-3-[(1R)-1-aminoethyl]heptanoic acid
SMILESCCCCC(CC(=O)O)[C@@H](C)N
InChIInChI=1S/C9H19NO2/c1-3-4-5-8(7(2)10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8?/m1/s1
InChIKeyJPCOHXKCCIRPJX-GVHYBUMESA-N
XLogP1.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-aminoethyl]heptanoic acid?
The IUPAC name of (3S)-3-[(1R)-1-aminoethyl]heptanoic acid (CID 11148007) is (3S)-3-[(1R)-1-aminoethyl]heptanoic acid.
What is the SMILES notation for (3S)-3-[(1R)-1-aminoethyl]heptanoic acid?
The canonical SMILES for (3S)-3-[(1R)-1-aminoethyl]heptanoic acid is CCCCC(CC(=O)O)[C@@H](C)N.
What is the InChIKey of (3S)-3-[(1R)-1-aminoethyl]heptanoic acid?
The InChIKey is JPCOHXKCCIRPJX-GVHYBUMESA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-4-5-8(7(2)10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8?/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-aminoethyl]heptanoic acid?
(3S)-3-[(1R)-1-aminoethyl]heptanoic acid has a molecular weight of 173.26 g/mol, XLogP of 1.61, 6 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]heptanoic acid is sourced from PubChem (CID 11148007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).