(2S)-2-(3-propoxypropanoylamino)hexanoic acid

C12H23NO4 — CID 94548934

IUPAC(2S)-2-(3-propoxypropanoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)CCOCCC)C(=O)O
InChIInChI=1S/C12H23NO4/c1-3-5-6-10(12(15)16)13-11(14)7-9-17-8-4-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyAPXZCCVABDSTOS-JTQLQIEISA-N
MW245.32 g/mol
LogP1.56
Rot. Bonds10

About (2S)-2-(3-propoxypropanoylamino)hexanoic acid

(2S)-2-(3-propoxypropanoylamino)hexanoic acid (PubChem CID 94548934) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S)-2-(3-propoxypropanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-propoxypropanoylamino)hexanoic acid
PubChem CID94548934
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(2S)-2-(3-propoxypropanoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)CCOCCC)C(=O)O
InChIInChI=1S/C12H23NO4/c1-3-5-6-10(12(15)16)13-11(14)7-9-17-8-4-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKeyAPXZCCVABDSTOS-JTQLQIEISA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,2-difluoroethoxy)propanoylamino]hexanoic acid
CID 103205835
(2S)-5-amino-5-oxo-2-(3-propoxypropanoylamino)pentanoic acid
CID 55104203
(2R)-5-amino-5-oxo-2-(3-propoxypropanoylamino)pentanoic acid
CID 107830090
(2R)-3-hydroxy-2-(3-propoxypropanoylamino)propanoic acid
CID 80750974
(2S)-4-methylsulfanyl-2-(3-propoxypropanoylamino)butanoic acid
CID 62715100
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-2-(3-aminopropanoylamino)hexanoic acid
CID 22212413
(2S)-6-amino-2-[3-[2-[2-[2-[2-(pentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 87756856
N-(1-aminohexan-2-yl)-3-propoxypropanamide
CID 80697621
(2R)-2-[3-(2,2-difluoroethoxy)propanoylamino]pentanoic acid
CID 107562818
2-(decanoylamino)-5-methoxypentanoic acid
CID 81085342
2-(3-methoxypropanoylamino)pentanoic acid
CID 62589483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-propoxypropanoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(3-propoxypropanoylamino)hexanoic acid (CID 94548934) is (2S)-2-(3-propoxypropanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(3-propoxypropanoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(3-propoxypropanoylamino)hexanoic acid is CCCC[C@H](NC(=O)CCOCCC)C(=O)O.
What is the InChIKey of (2S)-2-(3-propoxypropanoylamino)hexanoic acid?
The InChIKey is APXZCCVABDSTOS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO4/c1-3-5-6-10(12(15)16)13-11(14)7-9-17-8-4-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-(3-propoxypropanoylamino)hexanoic acid?
(2S)-2-(3-propoxypropanoylamino)hexanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-propoxypropanoylamino)hexanoic acid is sourced from PubChem (CID 94548934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).