3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid

C19H37NO5 — CID 18954537

IUPAC3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid
SMILESCC(C)CCCCCCCOCCCN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C19H37NO5/c1-17(2)9-6-4-3-5-7-15-25-16-8-12-20(13-10-18(21)22)14-11-19(23)24/h17H,3-16H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySIOXVLLVWKWKIR-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.64
Rot. Bonds18

About 3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid

3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid (PubChem CID 18954537) has the molecular formula C19H37NO5 and a molecular weight of 359.51 g/mol. Its IUPAC name is 3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid
PubChem CID18954537
Molecular FormulaC19H37NO5
Molecular Weight359.51 g/mol
Exact Mass359.27
IUPAC Name3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid
SMILESCC(C)CCCCCCCOCCCN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C19H37NO5/c1-17(2)9-6-4-3-5-7-15-25-16-8-12-20(13-10-18(21)22)14-11-19(23)24/h17H,3-16H2,1-2H3,(H,21,22)(H,23,24)
InChIKeySIOXVLLVWKWKIR-UHFFFAOYSA-N
XLogP3.64
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(8-methylnonoxy)propanoic acid
CID 21270829
3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid
CID 11309468
3-[3-butoxypropyl(2-methylpropyl)amino]propanoic acid
CID 82328949
5-[bis[3-(8-methylnonoxy)-3-oxopropyl]amino]pentanoic acid
CID 163227537
3-[3-ethoxypropyl(2-methylpropyl)amino]propanoic acid
CID 82328964
methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate
CID 159622507
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
4-methyl-1-(6-methylheptoxy)pentan-3-one
CID 118441422
16-methylheptadecanoic acid
CID 87200881
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
3-[hexyl(3-propan-2-yloxypropyl)amino]propanoic acid
CID 82328377
1-(10-methylundecoxy)propan-2-one
CID 171604608

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid (CID 18954537) is 3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid is CC(C)CCCCCCCOCCCN(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid?
The InChIKey is SIOXVLLVWKWKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO5/c1-17(2)9-6-4-3-5-7-15-25-16-8-12-20(13-10-18(21)22)14-11-19(23)24/h17H,3-16H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid?
3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid has a molecular weight of 359.51 g/mol, XLogP of 3.64, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid is sourced from PubChem (CID 18954537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).