(2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid

C12H23NO3 — CID 145101339

IUPAC(2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid
SMILESCCCCC(CCC(=O)NCCC)C(=O)O
InChIInChI=1S/C12H23NO3/c1-3-5-6-10(12(15)16)7-8-11(14)13-9-4-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAJJCRMAWNYMXTA-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.18
Rot. Bonds9

About (2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid

(2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid (PubChem CID 145101339) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid
PubChem CID145101339
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid
SMILESCCCCC(CCC(=O)NCCC)C(=O)O
InChIInChI=1S/C12H23NO3/c1-3-5-6-10(12(15)16)7-8-11(14)13-9-4-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAJJCRMAWNYMXTA-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid?
The IUPAC name of (2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid (CID 145101339) is (2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid?
The canonical SMILES for (2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid is CCCCC(CCC(=O)NCCC)C(=O)O.
What is the InChIKey of (2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid?
The InChIKey is AJJCRMAWNYMXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-5-6-10(12(15)16)7-8-11(14)13-9-4-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of (2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid?
(2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid is sourced from PubChem (CID 145101339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).