2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid

C25H47NO8 — CID 102004434

IUPAC2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid
SMILESCC[C@@H](C)[C@@H](O)[C@H](C[C@@H](C)CCCCCCCC[C@H](O)CN)OC(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C25H47NO8/c1-4-18(3)24(31)21(34-23(30)15-19(25(32)33)14-22(28)29)13-17(2)11-9-7-5-6-8-10-12-20(27)16-26/h17-21,24,27,31H,4-16,26H2,1-3H3,(H,28,29)(H,32,33)/t17-,18+,19?,20-,21-,24+/m0/s1
InChIKeyYZFDWMLFJPNPJS-YAUBIBOYSA-N
MW489.65 g/mol
LogP3.34
Rot. Bonds21

About 2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid

2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid (PubChem CID 102004434) has the molecular formula C25H47NO8 and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid
PubChem CID102004434
Molecular FormulaC25H47NO8
Molecular Weight489.65 g/mol
Exact Mass489.33
IUPAC Name2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid
SMILESCC[C@@H](C)[C@@H](O)[C@H](C[C@@H](C)CCCCCCCC[C@H](O)CN)OC(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C25H47NO8/c1-4-18(3)24(31)21(34-23(30)15-19(25(32)33)14-22(28)29)13-17(2)11-9-7-5-6-8-10-12-20(27)16-26/h17-21,24,27,31H,4-16,26H2,1-3H3,(H,28,29)(H,32,33)/t17-,18+,19?,20-,21-,24+/m0/s1
InChIKeyYZFDWMLFJPNPJS-YAUBIBOYSA-N
XLogP3.34
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid
CID 162967095
(2R)-2-[2-[(3R,4R,5S,7S,14R,16S)-17-amino-5,14,16-trihydroxy-3,7-dimethylheptadecan-4-yl]oxy-2-oxoethyl]butanedioic acid
CID 162967875
2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
CID 10794752
2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
CID 3432
2-[2-[(5R,6R,7S,9S,11R,17R,18R,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
CID 10794988
2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
CID 163166641
2-(7-methylpentadecyl)butanedioic acid
CID 141435269
3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid
CID 121382319
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid
CID 122227141
(3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid
CID 88705166
CID 87764035
CID 87764035

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid (CID 102004434) is 2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid is CC[C@@H](C)[C@@H](O)[C@H](C[C@@H](C)CCCCCCCC[C@H](O)CN)OC(=O)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid?
The InChIKey is YZFDWMLFJPNPJS-YAUBIBOYSA-N. The full InChI is InChI=1S/C25H47NO8/c1-4-18(3)24(31)21(34-23(30)15-19(25(32)33)14-22(28)29)13-17(2)11-9-7-5-6-8-10-12-20(27)16-26/h17-21,24,27,31H,4-16,26H2,1-3H3,(H,28,29)(H,32,33)/t17-,18+,19?,20-,21-,24+/m0/s1.
What are the key properties of 2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid?
2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid has a molecular weight of 489.65 g/mol, XLogP of 3.34, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 102004434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).