(2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate

C26H44N2O4 — CID 67095736

IUPAC(2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCc1cccc(OC(=O)[C@@H](N)CCC(N)=O)c1O
InChIInChI=1S/C26H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-23(25(21)30)32-26(31)22(27)19-20-24(28)29/h15,17-18,22,30H,2-14,16,19-20,27H2,1H3,(H2,28,29)/t22-/m0/s1
InChIKeyNFWCEOFTMNTOEO-QFIPXVFZSA-N
MW448.65 g/mol
LogP5.52
Rot. Bonds19

About (2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate

(2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate (PubChem CID 67095736) has the molecular formula C26H44N2O4 and a molecular weight of 448.65 g/mol. Its IUPAC name is (2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate.

Molecular Properties

Compound Name(2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate
PubChem CID67095736
Molecular FormulaC26H44N2O4
Molecular Weight448.65 g/mol
Exact Mass448.33
IUPAC Name(2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCc1cccc(OC(=O)[C@@H](N)CCC(N)=O)c1O
InChIInChI=1S/C26H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-23(25(21)30)32-26(31)22(27)19-20-24(28)29/h15,17-18,22,30H,2-14,16,19-20,27H2,1H3,(H2,28,29)/t22-/m0/s1
InChIKeyNFWCEOFTMNTOEO-QFIPXVFZSA-N
XLogP5.52
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69499033
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
(2-nonylphenyl) (2S)-2-amino-3-hydroxypropanoate
CID 67997489
[3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498438
[3-(10,10-didecoxydecyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498528
[3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498522
[3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498893
[3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498855
2-heptadecyl-6-methoxyphenol
CID 10713705
2-ethoxy-6-heptadecylphenol
CID 10499794
[3-(6-bromohexyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498869
(2-hexylphenyl) 3-hexyl-2-hydroxybenzoate
CID 54026467

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate?
The IUPAC name of (2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate (CID 67095736) is (2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate.
What is the SMILES notation for (2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate?
The canonical SMILES for (2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate is CCCCCCCCCCCCCCCc1cccc(OC(=O)[C@@H](N)CCC(N)=O)c1O.
What is the InChIKey of (2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate?
The InChIKey is NFWCEOFTMNTOEO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-23(25(21)30)32-26(31)22(27)19-20-24(28)29/h15,17-18,22,30H,2-14,16,19-20,27H2,1H3,(H2,28,29)/t22-/m0/s1.
What are the key properties of (2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate?
(2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate has a molecular weight of 448.65 g/mol, XLogP of 5.52, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate is sourced from PubChem (CID 67095736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).