(E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid

C21H39NO5 — CID 24798244

IUPAC(E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid
SMILESCCCCCCCC(=O)CCCCC/C=C/CCC(O)C(N)(CO)C(=O)O
InChIInChI=1S/C21H39NO5/c1-2-3-4-8-11-14-18(24)15-12-9-6-5-7-10-13-16-19(25)21(22,17-23)20(26)27/h7,10,19,23,25H,2-6,8-9,11-17,22H2,1H3,(H,26,27)/b10-7+
InChIKeyFZIVEXUNHNOCBY-JXMROGBWSA-N
MW385.55 g/mol
LogP3.34
Rot. Bonds18

About (E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid

(E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid (PubChem CID 24798244) has the molecular formula C21H39NO5 and a molecular weight of 385.55 g/mol. Its IUPAC name is (E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid
PubChem CID24798244
Molecular FormulaC21H39NO5
Molecular Weight385.55 g/mol
Exact Mass385.28
IUPAC Name(E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid
SMILESCCCCCCCC(=O)CCCCC/C=C/CCC(O)C(N)(CO)C(=O)O
InChIInChI=1S/C21H39NO5/c1-2-3-4-8-11-14-18(24)15-12-9-6-5-7-10-13-16-19(25)21(22,17-23)20(26)27/h7,10,19,23,25H,2-6,8-9,11-17,22H2,1H3,(H,26,27)/b10-7+
InChIKeyFZIVEXUNHNOCBY-JXMROGBWSA-N
XLogP3.34
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-amino-3-hydroxy-2-(hydroxymethyl)-14-oxoicosanoic acid
CID 10834102
(E,2S,3R,4R,14S)-2-amino-3,4,14-trihydroxy-2-(hydroxymethyl)icos-6-enoic acid
CID 162987229
(Z)-1,2-dihydroxydocos-13-en-5-one
CID 89218379
(Z,2S,3R,4R)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)heptadec-6-enoic acid
CID 10246988
(E)-triacont-15-ene-8,23-dione
CID 11849500
(E,2S,3R,4R,14E)-2-amino-3,4-dihydroxy-14-hydroxyimino-2-(hydroxymethyl)icos-6-enoic acid
CID 10454600
(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one
CID 158497587
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
CID 158902601
(E)-nonadec-12-en-9-one
CID 15584258
2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid
CID 6441126
(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid
CID 162469658

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid?
The IUPAC name of (E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid (CID 24798244) is (E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid.
What is the SMILES notation for (E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid?
The canonical SMILES for (E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid is CCCCCCCC(=O)CCCCC/C=C/CCC(O)C(N)(CO)C(=O)O.
What is the InChIKey of (E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid?
The InChIKey is FZIVEXUNHNOCBY-JXMROGBWSA-N. The full InChI is InChI=1S/C21H39NO5/c1-2-3-4-8-11-14-18(24)15-12-9-6-5-7-10-13-16-19(25)21(22,17-23)20(26)27/h7,10,19,23,25H,2-6,8-9,11-17,22H2,1H3,(H,26,27)/b10-7+.
What are the key properties of (E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid?
(E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid has a molecular weight of 385.55 g/mol, XLogP of 3.34, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-hydroxy-2-(hydroxymethyl)-13-oxoicos-6-enoic acid is sourced from PubChem (CID 24798244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).