2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid

C21H31NO11S — CID 53354417

IUPAC2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid
SMILESCO[C@]1(CC(=O)O)C[C@H](O)[C@@H](NCC(C)=O)[C@H](C(O)[C@H](O)COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C21H31NO11S/c1-12-4-6-14(7-5-12)34(29,30)32-11-16(25)19(28)20-18(22-10-13(2)23)15(24)8-21(31-3,33-20)9-17(26)27/h4-7,15-16,18-20,22,24-25,28H,8-11H2,1-3H3,(H,26,27)/t15-,16+,18+,19?,20+,21+/m0/s1
InChIKeyNHXGFLJEQKJODN-ZAJHAQMRSA-N
MW505.54 g/mol
LogP-1.06
Rot. Bonds12

About 2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid

2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid (PubChem CID 53354417) has the molecular formula C21H31NO11S and a molecular weight of 505.54 g/mol. Its IUPAC name is 2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid
PubChem CID53354417
Molecular FormulaC21H31NO11S
Molecular Weight505.54 g/mol
Exact Mass505.16
IUPAC Name2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid
SMILESCO[C@]1(CC(=O)O)C[C@H](O)[C@@H](NCC(C)=O)[C@H](C(O)[C@H](O)COS(=O)(=O)c2ccc(C)cc2)O1
InChIInChI=1S/C21H31NO11S/c1-12-4-6-14(7-5-12)34(29,30)32-11-16(25)19(28)20-18(22-10-13(2)23)15(24)8-21(31-3,33-20)9-17(26)27/h4-7,15-16,18-20,22,24-25,28H,8-11H2,1-3H3,(H,26,27)/t15-,16+,18+,19?,20+,21+/m0/s1
InChIKeyNHXGFLJEQKJODN-ZAJHAQMRSA-N
XLogP-1.06
TPSA188.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 88869435
methyl 5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-phenylsulfanyloxane-2-carboxylate
CID 176889591
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
(2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 71158688
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
methyl (2S,4S,5R,6R)-6-[(1R,2R)-3-benzylsulfonyloxy-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
CID 176908993
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 88663681
[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 71772462
[2,3-dihydroxy-4-(4-methylphenyl)sulfanyloxybutyl] 4-methylbenzenesulfonate
CID 143952282

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid (CID 53354417) is 2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid is CO[C@]1(CC(=O)O)C[C@H](O)[C@@H](NCC(C)=O)[C@H](C(O)[C@H](O)COS(=O)(=O)c2ccc(C)cc2)O1.
What is the InChIKey of 2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid?
The InChIKey is NHXGFLJEQKJODN-ZAJHAQMRSA-N. The full InChI is InChI=1S/C21H31NO11S/c1-12-4-6-14(7-5-12)34(29,30)32-11-16(25)19(28)20-18(22-10-13(2)23)15(24)8-21(31-3,33-20)9-17(26)27/h4-7,15-16,18-20,22,24-25,28H,8-11H2,1-3H3,(H,26,27)/t15-,16+,18+,19?,20+,21+/m0/s1.
What are the key properties of 2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid?
2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid has a molecular weight of 505.54 g/mol, XLogP of -1.06, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,5R,6R)-6-[(2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxy-5-(2-oxopropylamino)oxan-2-yl]acetic acid is sourced from PubChem (CID 53354417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).