3-(5-oxohexylamino)propanoic acid

C9H17NO3 — CID 87146551

IUPAC3-(5-oxohexylamino)propanoic acid
SMILESCC(=O)CCCCNCCC(=O)O
InChIInChI=1S/C9H17NO3/c1-8(11)4-2-3-6-10-7-5-9(12)13/h10H,2-7H2,1H3,(H,12,13)
InChIKeySAANHFFKPKLOJE-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.81
Rot. Bonds8

About 3-(5-oxohexylamino)propanoic acid

3-(5-oxohexylamino)propanoic acid (PubChem CID 87146551) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(5-oxohexylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-oxohexylamino)propanoic acid
PubChem CID87146551
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-(5-oxohexylamino)propanoic acid
SMILESCC(=O)CCCCNCCC(=O)O
InChIInChI=1S/C9H17NO3/c1-8(11)4-2-3-6-10-7-5-9(12)13/h10H,2-7H2,1H3,(H,12,13)
InChIKeySAANHFFKPKLOJE-UHFFFAOYSA-N
XLogP0.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.81
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

3-(pentylamino)propanoic acid
CID 28830294
azane;3-(dodecylamino)propanoic acid
CID 174643455
3-[2-(nonylamino)ethylamino]propanoic acid
CID 102117285
11-[2-[2-[2-[2-(5-carboxypentylamino)ethylamino]ethylamino]ethylamino]ethylamino]undecanoic acid
CID 18956800
15-(3-carboxypropylamino)pentadecanoic acid
CID 87379366
8-(ethylamino)octan-2-one
CID 170584616
5-(propylamino)pentanoic acid
CID 103691549
3-[2-[2-[2-[2-[2-[2-(2-carboxyethylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethylamino]propanoic acid
CID 88924082
sodium;hydride;3-(octylamino)propanoic acid
CID 175337848
sodium;3-(hexadecylamino)propanoic acid;hydride
CID 175392938
12-(pentylamino)dodecanoic acid
CID 57245176
6-(hentetracontylamino)hexanoic acid
CID 146291055

Frequently Asked Questions

What is the IUPAC name of 3-(5-oxohexylamino)propanoic acid?
The IUPAC name of 3-(5-oxohexylamino)propanoic acid (CID 87146551) is 3-(5-oxohexylamino)propanoic acid.
What is the SMILES notation for 3-(5-oxohexylamino)propanoic acid?
The canonical SMILES for 3-(5-oxohexylamino)propanoic acid is CC(=O)CCCCNCCC(=O)O.
What is the InChIKey of 3-(5-oxohexylamino)propanoic acid?
The InChIKey is SAANHFFKPKLOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-8(11)4-2-3-6-10-7-5-9(12)13/h10H,2-7H2,1H3,(H,12,13).
What are the key properties of 3-(5-oxohexylamino)propanoic acid?
3-(5-oxohexylamino)propanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxohexylamino)propanoic acid is sourced from PubChem (CID 87146551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).