(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid

C16H31NO4 — CID 54204964

IUPAC(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(19)17-14(12-13-18)16(20)21/h14,18H,2-13H2,1H3,(H,17,19)(H,20,21)/t14-/m0/s1
InChIKeyPRWKYFMGTPUNRN-AWEZNQCLSA-N
MW301.43 g/mol
LogP2.86
Rot. Bonds14

About (2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid

(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid (PubChem CID 54204964) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is (2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
PubChem CID54204964
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(19)17-14(12-13-18)16(20)21/h14,18H,2-13H2,1H3,(H,17,19)(H,20,21)/t14-/m0/s1
InChIKeyPRWKYFMGTPUNRN-AWEZNQCLSA-N
XLogP2.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
4-hydroxy-2-(nonanoylamino)butanoic acid
CID 61242764
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
CID 173283992
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
2-(4-hydroxybutanoylamino)heptanoic acid
CID 170404241
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid (CID 54204964) is (2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid is CCCCCCCCCCCC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid?
The InChIKey is PRWKYFMGTPUNRN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(19)17-14(12-13-18)16(20)21/h14,18H,2-13H2,1H3,(H,17,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid?
(2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid has a molecular weight of 301.43 g/mol, XLogP of 2.86, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dodecanoylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 54204964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).