(4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C29H54N2O10 — CID 141019037

IUPAC(4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)N(CC)CC(=O)C1[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)OC1(O)C(=O)O
InChIInChI=1S/C29H54N2O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(35)31(4-2)18-20(33)23-26(37)24(30)27(25(36)21(34)19-32)41-29(23,40)28(38)39/h21,23-27,32,34,36-37,40H,3-19,30H2,1-2H3,(H,38,39)/t21-,23?,24-,25-,26+,27-,29?/m1/s1
InChIKeyURHFRWDWYSJOCG-VRHKOFOXSA-N
MW590.76 g/mol
LogP1.08
Rot. Bonds22

About (4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 141019037) has the molecular formula C29H54N2O10 and a molecular weight of 590.76 g/mol. Its IUPAC name is (4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID141019037
Molecular FormulaC29H54N2O10
Molecular Weight590.76 g/mol
Exact Mass590.38
IUPAC Name(4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)N(CC)CC(=O)C1[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)OC1(O)C(=O)O
InChIInChI=1S/C29H54N2O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(35)31(4-2)18-20(33)23-26(37)24(30)27(25(36)21(34)19-32)41-29(23,40)28(38)39/h21,23-27,32,34,36-37,40H,3-19,30H2,1-2H3,(H,38,39)/t21-,23?,24-,25-,26+,27-,29?/m1/s1
InChIKeyURHFRWDWYSJOCG-VRHKOFOXSA-N
XLogP1.08
TPSA211.08 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 51.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

CID 44384153
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CID 145993463
CID 145993463
CID 3036183
CID 3036183
CID 44320085
CID 44320085
CID 20676684
CID 20676684
CID 22859872
CID 22859872
CID 54121556
CID 54121556
CID 129628809
CID 129628809
CID 129649952
CID 129649952
CID 129663107
CID 129663107
CID 129674688
CID 129674688

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 141019037) is (4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CCCCCCCCCCCCCCCC(=O)N(CC)CC(=O)C1[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)OC1(O)C(=O)O.
What is the InChIKey of (4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is URHFRWDWYSJOCG-VRHKOFOXSA-N. The full InChI is InChI=1S/C29H54N2O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(35)31(4-2)18-20(33)23-26(37)24(30)27(25(36)21(34)19-32)41-29(23,40)28(38)39/h21,23-27,32,34,36-37,40H,3-19,30H2,1-2H3,(H,38,39)/t21-,23?,24-,25-,26+,27-,29?/m1/s1.
What are the key properties of (4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 590.76 g/mol, XLogP of 1.08, 22 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 141019037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).