(4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid

C30H40N2O10S — CID 144872505

IUPAC(4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid
SMILESCCN(CSCCc1ccccc1)C(=O)OCc1ccc(OC2OC(C(=O)O)C(O)[C@@H](C)C2OCCO)c(NC(C)=O)c1
InChIInChI=1S/C30H40N2O10S/c1-4-32(18-43-15-12-21-8-6-5-7-9-21)30(38)40-17-22-10-11-24(23(16-22)31-20(3)34)41-29-26(39-14-13-33)19(2)25(35)27(42-29)28(36)37/h5-11,16,19,25-27,29,33,35H,4,12-15,17-18H2,1-3H3,(H,31,34)(H,36,37)/t19-,25?,26?,27?,29?/m1/s1
InChIKeyIOKOOUASNXQYBH-KSNCTTHNSA-N
MW620.72 g/mol
LogP3.10
Rot. Bonds15

About (4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid

(4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid (PubChem CID 144872505) has the molecular formula C30H40N2O10S and a molecular weight of 620.72 g/mol. Its IUPAC name is (4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid
PubChem CID144872505
Molecular FormulaC30H40N2O10S
Molecular Weight620.72 g/mol
Exact Mass620.24
IUPAC Name(4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid
SMILESCCN(CSCCc1ccccc1)C(=O)OCc1ccc(OC2OC(C(=O)O)C(O)[C@@H](C)C2OCCO)c(NC(C)=O)c1
InChIInChI=1S/C30H40N2O10S/c1-4-32(18-43-15-12-21-8-6-5-7-9-21)30(38)40-17-22-10-11-24(23(16-22)31-20(3)34)41-29-26(39-14-13-33)19(2)25(35)27(42-29)28(36)37/h5-11,16,19,25-27,29,33,35H,4,12-15,17-18H2,1-3H3,(H,31,34)(H,36,37)/t19-,25?,26?,27?,29?/m1/s1
InChIKeyIOKOOUASNXQYBH-KSNCTTHNSA-N
XLogP3.10
TPSA164.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.72
LogP ≤ 53.10
H-Bond Donors ≤ 54
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

(2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122615073
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
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-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid
CID 163265498
(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylbutanoyloxymethyl)-2-(2,2-dimethylpropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126512015
(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
(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
6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162024797
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
CID 142280922
methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 163813539
3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 170415577
6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;methane
CID 165108003

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid?
The IUPAC name of (4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid (CID 144872505) is (4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid.
What is the SMILES notation for (4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid?
The canonical SMILES for (4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid is CCN(CSCCc1ccccc1)C(=O)OCc1ccc(OC2OC(C(=O)O)C(O)[C@@H](C)C2OCCO)c(NC(C)=O)c1.
What is the InChIKey of (4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid?
The InChIKey is IOKOOUASNXQYBH-KSNCTTHNSA-N. The full InChI is InChI=1S/C30H40N2O10S/c1-4-32(18-43-15-12-21-8-6-5-7-9-21)30(38)40-17-22-10-11-24(23(16-22)31-20(3)34)41-29-26(39-14-13-33)19(2)25(35)27(42-29)28(36)37/h5-11,16,19,25-27,29,33,35H,4,12-15,17-18H2,1-3H3,(H,31,34)(H,36,37)/t19-,25?,26?,27?,29?/m1/s1.
What are the key properties of (4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid?
(4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid has a molecular weight of 620.72 g/mol, XLogP of 3.10, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3-hydroxy-5-(2-hydroxyethoxy)-4-methyloxane-2-carboxylic acid is sourced from PubChem (CID 144872505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).