(2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C10H18N2O8S — CID 10544095

IUPAC(2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCS(=O)(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N
InChIInChI=1S/C10H18N2O8S/c1-21(18,19)12-7-4(11)2-6(10(16)17)20-9(7)8(15)5(14)3-13/h2,4-5,7-9,12-15H,3,11H2,1H3,(H,16,17)/t4-,5+,7+,8+,9+/m0/s1
InChIKeyYSERTFNMYVSHSA-FVDCJOIDSA-N
MW326.33 g/mol
LogP-3.69
Rot. Bonds6

About (2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 10544095) has the molecular formula C10H18N2O8S and a molecular weight of 326.33 g/mol. Its IUPAC name is (2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID10544095
Molecular FormulaC10H18N2O8S
Molecular Weight326.33 g/mol
Exact Mass326.08
IUPAC Name(2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCS(=O)(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N
InChIInChI=1S/C10H18N2O8S/c1-21(18,19)12-7-4(11)2-6(10(16)17)20-9(7)8(15)5(14)3-13/h2,4-5,7-9,12-15H,3,11H2,1H3,(H,16,17)/t4-,5+,7+,8+,9+/m0/s1
InChIKeyYSERTFNMYVSHSA-FVDCJOIDSA-N
XLogP-3.69
TPSA179.41 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.33
LogP ≤ 5-3.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 10544095) is (2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CS(=O)(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N.
What is the InChIKey of (2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is YSERTFNMYVSHSA-FVDCJOIDSA-N. The full InChI is InChI=1S/C10H18N2O8S/c1-21(18,19)12-7-4(11)2-6(10(16)17)20-9(7)8(15)5(14)3-13/h2,4-5,7-9,12-15H,3,11H2,1H3,(H,16,17)/t4-,5+,7+,8+,9+/m0/s1.
What are the key properties of (2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 326.33 g/mol, XLogP of -3.69, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-amino-3-(methanesulfonamido)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 10544095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).