(2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid

C12H21NO7 — CID 10880822

IUPAC(2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid
SMILESCN[C@@H](C(=O)O)[C@@H](O)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C12H21NO7/c1-12(2)19-8-7(6(14)5(13-3)10(15)16)18-11(17-4)9(8)20-12/h5-9,11,13-14H,1-4H3,(H,15,16)/t5-,6-,7-,8-,9-,11-/m1/s1
InChIKeyNFZWLYHVUMQVFG-WNBQUBFESA-N
MW291.30 g/mol
LogP-1.09
Rot. Bonds5

About (2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid

(2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid (PubChem CID 10880822) has the molecular formula C12H21NO7 and a molecular weight of 291.30 g/mol. Its IUPAC name is (2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid
PubChem CID10880822
Molecular FormulaC12H21NO7
Molecular Weight291.30 g/mol
Exact Mass291.13
IUPAC Name(2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid
SMILESCN[C@@H](C(=O)O)[C@@H](O)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C12H21NO7/c1-12(2)19-8-7(6(14)5(13-3)10(15)16)18-11(17-4)9(8)20-12/h5-9,11,13-14H,1-4H3,(H,15,16)/t5-,6-,7-,8-,9-,11-/m1/s1
InChIKeyNFZWLYHVUMQVFG-WNBQUBFESA-N
XLogP-1.09
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid?
The IUPAC name of (2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid (CID 10880822) is (2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid.
What is the SMILES notation for (2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid?
The canonical SMILES for (2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid is CN[C@@H](C(=O)O)[C@@H](O)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid?
The InChIKey is NFZWLYHVUMQVFG-WNBQUBFESA-N. The full InChI is InChI=1S/C12H21NO7/c1-12(2)19-8-7(6(14)5(13-3)10(15)16)18-11(17-4)9(8)20-12/h5-9,11,13-14H,1-4H3,(H,15,16)/t5-,6-,7-,8-,9-,11-/m1/s1.
What are the key properties of (2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid?
(2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid has a molecular weight of 291.30 g/mol, XLogP of -1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-hydroxy-2-(methylamino)propanoic acid is sourced from PubChem (CID 10880822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).