2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid

C17H24N2O7S — CID 126686595

IUPAC2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid
SMILESCC(=O)OC[C@@H]1O[C@@H]2SC(N3CCCC3)=N[C@@H]2[C@H](CC(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C17H24N2O7S/c1-9(20)25-8-12-10(6-13(21)22)11(7-14(23)24)15-16(26-12)27-17(18-15)19-4-2-3-5-19/h10-12,15-16H,2-8H2,1H3,(H,21,22)(H,23,24)/t10-,11+,12-,15+,16+/m0/s1
InChIKeyXQWKGDALWREUQU-SCYJSFNGSA-N
MW400.45 g/mol
LogP1.02
Rot. Bonds6

About 2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid

2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid (PubChem CID 126686595) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid
PubChem CID126686595
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid
SMILESCC(=O)OC[C@@H]1O[C@@H]2SC(N3CCCC3)=N[C@@H]2[C@H](CC(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C17H24N2O7S/c1-9(20)25-8-12-10(6-13(21)22)11(7-14(23)24)15-16(26-12)27-17(18-15)19-4-2-3-5-19/h10-12,15-16H,2-8H2,1H3,(H,21,22)(H,23,24)/t10-,11+,12-,15+,16+/m0/s1
InChIKeyXQWKGDALWREUQU-SCYJSFNGSA-N
XLogP1.02
TPSA125.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid with MolForge

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Related Compounds

[(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 132917110
[(5R,6S,7R)-6,7-diacetyloxy-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 59153255
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(5R,6S,7R)-6,7-diacetyloxy-2-butyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 59153267
[(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 71105179
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
2-[(2R,3S,4R)-2-(acetyloxymethyl)-3,6-bis(carboxymethyl)oxan-4-yl]acetic acid
CID 175828320
[(3aR,5S,6S,7S,7aR)-2-(difluoromethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 71105174
2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylacetic acid
CID 132577465
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 123730407

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid?
The IUPAC name of 2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid (CID 126686595) is 2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid.
What is the SMILES notation for 2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid?
The canonical SMILES for 2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid is CC(=O)OC[C@@H]1O[C@@H]2SC(N3CCCC3)=N[C@@H]2[C@H](CC(=O)O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid?
The InChIKey is XQWKGDALWREUQU-SCYJSFNGSA-N. The full InChI is InChI=1S/C17H24N2O7S/c1-9(20)25-8-12-10(6-13(21)22)11(7-14(23)24)15-16(26-12)27-17(18-15)19-4-2-3-5-19/h10-12,15-16H,2-8H2,1H3,(H,21,22)(H,23,24)/t10-,11+,12-,15+,16+/m0/s1.
What are the key properties of 2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid?
2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid has a molecular weight of 400.45 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid is sourced from PubChem (CID 126686595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).