(2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C27H34N2O10S — CID 122615073

IUPAC(2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCN(CSCCc1ccccc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(C)=O)c1
InChIInChI=1S/C27H34N2O10S/c1-3-29(15-40-12-11-17-7-5-4-6-8-17)27(36)37-14-18-9-10-20(19(13-18)28-16(2)30)38-26-23(33)21(31)22(32)24(39-26)25(34)35/h4-10,13,21-24,26,31-33H,3,11-12,14-15H2,1-2H3,(H,28,30)(H,34,35)/t21-,22-,23+,24-,26+/m0/s1
InChIKeyDRBCMVSJCXGGRD-TYUWDEHNSA-N
MW578.64 g/mol
LogP1.81
Rot. Bonds12

About (2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 122615073) has the molecular formula C27H34N2O10S and a molecular weight of 578.64 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID122615073
Molecular FormulaC27H34N2O10S
Molecular Weight578.64 g/mol
Exact Mass578.19
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCN(CSCCc1ccccc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(C)=O)c1
InChIInChI=1S/C27H34N2O10S/c1-3-29(15-40-12-11-17-7-5-4-6-8-17)27(36)37-14-18-9-10-20(19(13-18)28-16(2)30)38-26-23(33)21(31)22(32)24(39-26)25(34)35/h4-10,13,21-24,26,31-33H,3,11-12,14-15H2,1-2H3,(H,28,30)(H,34,35)/t21-,22-,23+,24-,26+/m0/s1
InChIKeyDRBCMVSJCXGGRD-TYUWDEHNSA-N
XLogP1.81
TPSA175.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.64
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

(4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid
CID 144872505
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
(3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 164587913
methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 163428458
(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylbutanoyloxymethyl)-2-(2,2-dimethylpropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126512015
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
CID 142280922
3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 170415577
(2S,3S,4S,5R,6S)-6-[2-(butanoylamino)-4-[1-(4-methylpenta-1,3-dien-2-ylamino)ethenoxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163935368
(2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid
CID 163265498
6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162024797
6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 159705126
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157307076

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 122615073) is (2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCN(CSCCc1ccccc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(C)=O)c1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is DRBCMVSJCXGGRD-TYUWDEHNSA-N. The full InChI is InChI=1S/C27H34N2O10S/c1-3-29(15-40-12-11-17-7-5-4-6-8-17)27(36)37-14-18-9-10-20(19(13-18)28-16(2)30)38-26-23(33)21(31)22(32)24(39-26)25(34)35/h4-10,13,21-24,26,31-33H,3,11-12,14-15H2,1-2H3,(H,28,30)(H,34,35)/t21-,22-,23+,24-,26+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 578.64 g/mol, XLogP of 1.81, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 122615073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).