(2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C12H19NO7 — CID 24828476

IUPAC(2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]1C
InChIInChI=1S/C12H19NO7/c1-5-3-8(12(18)19)20-11(9(5)13-6(2)15)10(17)7(16)4-14/h3,5,7,9-11,14,16-17H,4H2,1-2H3,(H,13,15)(H,18,19)/t5-,7-,9-,10-,11-/m1/s1
InChIKeyYBDABADVFUOMRQ-QTZRXHFOSA-N
MW289.28 g/mol
LogP-1.79
Rot. Bonds5

About (2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 24828476) has the molecular formula C12H19NO7 and a molecular weight of 289.28 g/mol. Its IUPAC name is (2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID24828476
Molecular FormulaC12H19NO7
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC Name(2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]1C
InChIInChI=1S/C12H19NO7/c1-5-3-8(12(18)19)20-11(9(5)13-6(2)15)10(17)7(16)4-14/h3,5,7,9-11,14,16-17H,4H2,1-2H3,(H,13,15)(H,18,19)/t5-,7-,9-,10-,11-/m1/s1
InChIKeyYBDABADVFUOMRQ-QTZRXHFOSA-N
XLogP-1.79
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-acetamido-4-amino-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71083230
(2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 46936641
(2R,3R,4S)-3-acetamido-4-amino-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 70198862
(2S,3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5329321
(2R,3R,4S)-3-acetamido-4-[(Z)-prop-1-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 142059287
(3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5275965
3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate
CID 53398652
(2R,3R,4S)-3-acetamido-4-(methanesulfonamido)-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10292454
(2R,3R,4S)-3-acetamido-4-(cyclobutanecarbonylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 135385558
(2R,3R,4R)-3-acetamido-4-(azidomethyl)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 58633215
(2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5270784
(2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6481551

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 24828476) is (2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@H]1C.
What is the InChIKey of (2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is YBDABADVFUOMRQ-QTZRXHFOSA-N. The full InChI is InChI=1S/C12H19NO7/c1-5-3-8(12(18)19)20-11(9(5)13-6(2)15)10(17)7(16)4-14/h3,5,7,9-11,14,16-17H,4H2,1-2H3,(H,13,15)(H,18,19)/t5-,7-,9-,10-,11-/m1/s1.
What are the key properties of (2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 289.28 g/mol, XLogP of -1.79, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-acetamido-4-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 24828476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).