(2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid

C19H39NO3 — CID 158745889

IUPAC(2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid
SMILESCCCCCCCCCCCCN(CCC)[C@@H](CCO)C(=O)O
InChIInChI=1S/C19H39NO3/c1-3-5-6-7-8-9-10-11-12-13-16-20(15-4-2)18(14-17-21)19(22)23/h18,21H,3-17H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyIMWNJEKSOSUDCL-SFHVURJKSA-N
MW329.53 g/mol
LogP4.45
Rot. Bonds17

About (2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid

(2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid (PubChem CID 158745889) has the molecular formula C19H39NO3 and a molecular weight of 329.53 g/mol. Its IUPAC name is (2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid
PubChem CID158745889
Molecular FormulaC19H39NO3
Molecular Weight329.53 g/mol
Exact Mass329.29
IUPAC Name(2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid
SMILESCCCCCCCCCCCCN(CCC)[C@@H](CCO)C(=O)O
InChIInChI=1S/C19H39NO3/c1-3-5-6-7-8-9-10-11-12-13-16-20(15-4-2)18(14-17-21)19(22)23/h18,21H,3-17H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyIMWNJEKSOSUDCL-SFHVURJKSA-N
XLogP4.45
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 54.45
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-(dihexylamino)-3-hydroxypropanoic acid
CID 175360727
2-(didecylamino)pentanoic acid
CID 101314079
2-[di(tridecyl)amino]pentanoic acid
CID 101314139
2-[2-carboxyethyl(hexyl)amino]pentanoic acid
CID 82328380
(2S)-5-amino-2-[butyl(dodecyl)amino]-5-oxopentanoic acid
CID 150171158
CID 175857713
CID 175857713
2-(dipentylamino)-5-oxopentanoic acid
CID 19977200
(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047
5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid
CID 100970199
CID 158112465
CID 158112465
(2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid
CID 87338408

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid (CID 158745889) is (2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid is CCCCCCCCCCCCN(CCC)[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid?
The InChIKey is IMWNJEKSOSUDCL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H39NO3/c1-3-5-6-7-8-9-10-11-12-13-16-20(15-4-2)18(14-17-21)19(22)23/h18,21H,3-17H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid?
(2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid has a molecular weight of 329.53 g/mol, XLogP of 4.45, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[dodecyl(propyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 158745889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).