2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid

C17H34N2O3 — CID 174507484

IUPAC2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid
SMILESCCCCCCCCCCCC(=O)C(N)(CCCN)C(=O)O
InChIInChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-10-12-15(20)17(19,16(21)22)13-11-14-18/h2-14,18-19H2,1H3,(H,21,22)
InChIKeyCJIJALLSTXTOQT-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.00
Rot. Bonds15

About 2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid

2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid (PubChem CID 174507484) has the molecular formula C17H34N2O3 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid.

Molecular Properties

Compound Name2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid
PubChem CID174507484
Molecular FormulaC17H34N2O3
Molecular Weight314.47 g/mol
Exact Mass314.26
IUPAC Name2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid
SMILESCCCCCCCCCCCC(=O)C(N)(CCCN)C(=O)O
InChIInChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-10-12-15(20)17(19,16(21)22)13-11-14-18/h2-14,18-19H2,1H3,(H,21,22)
InChIKeyCJIJALLSTXTOQT-UHFFFAOYSA-N
XLogP3.00
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid
CID 22044528
(2R)-2-amino-2-dodecanoylpentanedioic acid
CID 140563960
2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid
CID 19421297
2-amino-2-octanoylbutanedioic acid
CID 154684693
4-amino-4-hexadecanoyl-5-oxoicosanoic acid
CID 175586203
(2S)-2-amino-2-(2-methylpropyl)-3-oxodecanoic acid
CID 140785640
2-amino-2-[3-(ethylamino)-3-oxopropyl]-3-oxooctanoic acid
CID 151236930
(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid
CID 175056196
sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine
CID 174902182
(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid
CID 162469658
(Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid
CID 87287702
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid?
The IUPAC name of 2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid (CID 174507484) is 2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid.
What is the SMILES notation for 2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid?
The canonical SMILES for 2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid is CCCCCCCCCCCC(=O)C(N)(CCCN)C(=O)O.
What is the InChIKey of 2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid?
The InChIKey is CJIJALLSTXTOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-10-12-15(20)17(19,16(21)22)13-11-14-18/h2-14,18-19H2,1H3,(H,21,22).
What are the key properties of 2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid?
2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid has a molecular weight of 314.47 g/mol, XLogP of 3.00, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid is sourced from PubChem (CID 174507484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).