(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C14H21NO10 — CID 163076661

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COC(=O)[C@H](C)O)OC(C(=O)O)=C[C@@H]1O
InChIInChI=1S/C14H21NO10/c1-5(16)14(23)24-4-8(19)11(20)12-10(15-6(2)17)7(18)3-9(25-12)13(21)22/h3,5,7-8,10-12,16,18-20H,4H2,1-2H3,(H,15,17)(H,21,22)/t5-,7-,8+,10+,11+,12+/m0/s1
InChIKeyUBKRKZBIPJZAIX-VGMNNNIBSA-N
MW363.32 g/mol
LogP-3.13
Rot. Bonds7

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 163076661) has the molecular formula C14H21NO10 and a molecular weight of 363.32 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID163076661
Molecular FormulaC14H21NO10
Molecular Weight363.32 g/mol
Exact Mass363.12
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COC(=O)[C@H](C)O)OC(C(=O)O)=C[C@@H]1O
InChIInChI=1S/C14H21NO10/c1-5(16)14(23)24-4-8(19)11(20)12-10(15-6(2)17)7(18)3-9(25-12)13(21)22/h3,5,7-8,10-12,16,18-20H,4H2,1-2H3,(H,15,17)(H,21,22)/t5-,7-,8+,10+,11+,12+/m0/s1
InChIKeyUBKRKZBIPJZAIX-VGMNNNIBSA-N
XLogP-3.13
TPSA182.85 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.32
LogP ≤ 5-3.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 163076661) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COC(=O)[C@H](C)O)OC(C(=O)O)=C[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is UBKRKZBIPJZAIX-VGMNNNIBSA-N. The full InChI is InChI=1S/C14H21NO10/c1-5(16)14(23)24-4-8(19)11(20)12-10(15-6(2)17)7(18)3-9(25-12)13(21)22/h3,5,7-8,10-12,16,18-20H,4H2,1-2H3,(H,15,17)(H,21,22)/t5-,7-,8+,10+,11+,12+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 363.32 g/mol, XLogP of -3.13, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 163076661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).