(2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid

C23H43NO9 — CID 142553469

IUPAC(2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILESCCCCCCCCCCCCCCCCC(=O)N[C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C23H43NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(25)24-23(33,22(31)32)20(28)18(26)19(27)21(29)30/h18-20,26-28,33H,2-16H2,1H3,(H,24,25)(H,29,30)(H,31,32)/t18-,19+,20+,23-/m1/s1
InChIKeyIHWXCLCGXAZIJQ-QTDGGUCWSA-N
MW477.60 g/mol
LogP1.91
Rot. Bonds21

About (2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid

(2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid (PubChem CID 142553469) has the molecular formula C23H43NO9 and a molecular weight of 477.60 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid
PubChem CID142553469
Molecular FormulaC23H43NO9
Molecular Weight477.60 g/mol
Exact Mass477.29
IUPAC Name(2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILESCCCCCCCCCCCCCCCCC(=O)N[C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C23H43NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(25)24-23(33,22(31)32)20(28)18(26)19(27)21(29)30/h18-20,26-28,33H,2-16H2,1H3,(H,24,25)(H,29,30)(H,31,32)/t18-,19+,20+,23-/m1/s1
InChIKeyIHWXCLCGXAZIJQ-QTDGGUCWSA-N
XLogP1.91
TPSA184.62 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 51.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxypropan-2-yl)heptanamide
CID 139307065
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid
CID 175982190
2-hydroxy-2-(octanoylamino)acetic acid
CID 45122268
N-(3-hydroxy-2-methylhexan-3-yl)octadecanamide
CID 18538189
2,3,4,6-tetrahydroxy-5-(2-hydroxyoctadec-1-enoxy)hexanoic acid
CID 139709353
2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
CID 138523374
(2R,3R,4R,5S)-6-[[(E)-hexadec-1-enyl]amino]-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 138523327
N-[1-(hexadecanoylamino)-1-(1-hydroxyethylamino)propyl]hexadecanamide
CID 87067994
N-pentan-3-yldocosanamide
CID 123339332
N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 87948331
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
magnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate)
CID 161018425

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid?
The IUPAC name of (2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid (CID 142553469) is (2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid.
What is the SMILES notation for (2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid?
The canonical SMILES for (2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid is CCCCCCCCCCCCCCCCC(=O)N[C@](O)(C(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid?
The InChIKey is IHWXCLCGXAZIJQ-QTDGGUCWSA-N. The full InChI is InChI=1S/C23H43NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(25)24-23(33,22(31)32)20(28)18(26)19(27)21(29)30/h18-20,26-28,33H,2-16H2,1H3,(H,24,25)(H,29,30)(H,31,32)/t18-,19+,20+,23-/m1/s1.
What are the key properties of (2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid?
(2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid has a molecular weight of 477.60 g/mol, XLogP of 1.91, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-(heptadecanoylamino)-2,3,4,5-tetrahydroxyhexanedioic acid is sourced from PubChem (CID 142553469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).