methyl (2S)-2-(13-methyltetradecanoylamino)propanoate

C19H37NO3 — CID 156581860

IUPACmethyl (2S)-2-(13-methyltetradecanoylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C19H37NO3/c1-16(2)14-12-10-8-6-5-7-9-11-13-15-18(21)20-17(3)19(22)23-4/h16-17H,5-15H2,1-4H3,(H,20,21)/t17-/m0/s1
InChIKeyKYKDJXGIQGAIJF-KRWDZBQOSA-N
MW327.51 g/mol
LogP4.61
Rot. Bonds14

About methyl (2S)-2-(13-methyltetradecanoylamino)propanoate

methyl (2S)-2-(13-methyltetradecanoylamino)propanoate (PubChem CID 156581860) has the molecular formula C19H37NO3 and a molecular weight of 327.51 g/mol. Its IUPAC name is methyl (2S)-2-(13-methyltetradecanoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(13-methyltetradecanoylamino)propanoate
PubChem CID156581860
Molecular FormulaC19H37NO3
Molecular Weight327.51 g/mol
Exact Mass327.28
IUPAC Namemethyl (2S)-2-(13-methyltetradecanoylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C19H37NO3/c1-16(2)14-12-10-8-6-5-7-9-11-13-15-18(21)20-17(3)19(22)23-4/h16-17H,5-15H2,1-4H3,(H,20,21)/t17-/m0/s1
InChIKeyKYKDJXGIQGAIJF-KRWDZBQOSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Hexadecanoylamino-acetic acid methyl ester
CID 10471679
Stearoyl Leucine
CID 203427
Isostearamidopropyl Betaine
CID 71465860
methyl N-[(4-methylcyclohexyl)carbonyl]isoleucylvalinate
CID 3242508
N-[(R)-3-Hydroxycarbamoyl-2-pentylpropanoyl]-L-alanine methyl ester
CID 24939290
N-Palmitoyl leucine
CID 14993928
N-Stearoyl valine
CID 14809078
Pristanoylglycine
CID 53481664
ethyl N-[(4-ethylcyclohexyl)carbonyl]valylalaninate
CID 3236211
methyl N-[(4-methylcyclohexyl)carbonyl]leucylvalinate
CID 9550205
l-Alanine, N-cyclohexylcarbonyl-, methyl ester
CID 558276
(R)-2-((S)-Hexadecanoylamino)-4-methyl-pentanoic acid
CID 10067704

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(13-methyltetradecanoylamino)propanoate?
The IUPAC name of methyl (2S)-2-(13-methyltetradecanoylamino)propanoate (CID 156581860) is methyl (2S)-2-(13-methyltetradecanoylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(13-methyltetradecanoylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(13-methyltetradecanoylamino)propanoate is COC(=O)[C@H](C)NC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of methyl (2S)-2-(13-methyltetradecanoylamino)propanoate?
The InChIKey is KYKDJXGIQGAIJF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H37NO3/c1-16(2)14-12-10-8-6-5-7-9-11-13-15-18(21)20-17(3)19(22)23-4/h16-17H,5-15H2,1-4H3,(H,20,21)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-(13-methyltetradecanoylamino)propanoate?
methyl (2S)-2-(13-methyltetradecanoylamino)propanoate has a molecular weight of 327.51 g/mol, XLogP of 4.61, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(13-methyltetradecanoylamino)propanoate is sourced from PubChem (CID 156581860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).