tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate

C40H71NO4 — CID 156633534

IUPACtetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COCc1ccccc1)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C40H71NO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-29-33-39(42)41-38(36-44-35-37-31-27-26-28-32-37)40(43)45-34-30-25-23-21-19-16-14-12-10-8-6-4-2/h26-28,31-32,38H,3-25,29-30,33-36H2,1-2H3,(H,41,42)/t38-/m0/s1
InChIKeyASWIAUKOAPSDEQ-LHEWISCISA-N
MW630.01 g/mol
LogP11.41
Rot. Bonds33

About tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate

tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate (PubChem CID 156633534) has the molecular formula C40H71NO4 and a molecular weight of 630.01 g/mol. Its IUPAC name is tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate.

Molecular Properties

Compound Nametetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate
PubChem CID156633534
Molecular FormulaC40H71NO4
Molecular Weight630.01 g/mol
Exact Mass629.54
IUPAC Nametetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](COCc1ccccc1)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C40H71NO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-29-33-39(42)41-38(36-44-35-37-31-27-26-28-32-37)40(43)45-34-30-25-23-21-19-16-14-12-10-8-6-4-2/h26-28,31-32,38H,3-25,29-30,33-36H2,1-2H3,(H,41,42)/t38-/m0/s1
InChIKeyASWIAUKOAPSDEQ-LHEWISCISA-N
XLogP11.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.01
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium
CID 101032625
N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide
CID 58523151
benzyl (2R)-5-[[(2S)-3-[(2R)-2-amino-3-methoxy-3-oxopropoxy]-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoate
CID 118668585
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 91699712
(3S)-4-hexadecoxy-4-oxo-3-(tetradecanoylamino)butanoic acid
CID 141331843
(3S)-4-docosoxy-3-(octadecanoylamino)-4-oxobutanoic acid
CID 140617853
(3S)-4-dodecoxy-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 141331805
benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 10416430
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812

Frequently Asked Questions

What is the IUPAC name of tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate?
The IUPAC name of tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate (CID 156633534) is tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate.
What is the SMILES notation for tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate?
The canonical SMILES for tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](COCc1ccccc1)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate?
The InChIKey is ASWIAUKOAPSDEQ-LHEWISCISA-N. The full InChI is InChI=1S/C40H71NO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-29-33-39(42)41-38(36-44-35-37-31-27-26-28-32-37)40(43)45-34-30-25-23-21-19-16-14-12-10-8-6-4-2/h26-28,31-32,38H,3-25,29-30,33-36H2,1-2H3,(H,41,42)/t38-/m0/s1.
What are the key properties of tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate?
tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate has a molecular weight of 630.01 g/mol, XLogP of 11.41, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate is sourced from PubChem (CID 156633534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).