(2R,3R,4S)-3-acetamido-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C21H28N2O7 — CID 71747512

IUPAC(2R,3R,4S)-3-acetamido-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-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/C=C/c2ccc(C)cc2)[C@@H]1N
InChIInChI=1S/C21H28N2O7/c1-11-6-8-13(9-7-11)4-3-5-14-16(22)17(23-12(2)25)20(18(27)15(26)10-24)30-19(14)21(28)29/h3-4,6-9,15-18,20,24,26-27H,5,10,22H2,1-2H3,(H,23,25)(H,28,29)/b4-3+/t15-,16+,17-,18-,20-/m1/s1
InChIKeyDXVCPWVQNZKERL-PPTJOMENSA-N
MW420.46 g/mol
LogP-0.32
Rot. Bonds8

About (2R,3R,4S)-3-acetamido-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 71747512) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID71747512
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name(2R,3R,4S)-3-acetamido-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-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/C=C/c2ccc(C)cc2)[C@@H]1N
InChIInChI=1S/C21H28N2O7/c1-11-6-8-13(9-7-11)4-3-5-14-16(22)17(23-12(2)25)20(18(27)15(26)10-24)30-19(14)21(28)29/h3-4,6-9,15-18,20,24,26-27H,5,10,22H2,1-2H3,(H,23,25)(H,28,29)/b4-3+/t15-,16+,17-,18-,20-/m1/s1
InChIKeyDXVCPWVQNZKERL-PPTJOMENSA-N
XLogP-0.32
TPSA162.34 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 5-0.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S)-3-acetamido-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-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-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 71747512) is (2R,3R,4S)-3-acetamido-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-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/C=C/c2ccc(C)cc2)[C@@H]1N.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is DXVCPWVQNZKERL-PPTJOMENSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-11-6-8-13(9-7-11)4-3-5-14-16(22)17(23-12(2)25)20(18(27)15(26)10-24)30-19(14)21(28)29/h3-4,6-9,15-18,20,24,26-27H,5,10,22H2,1-2H3,(H,23,25)(H,28,29)/b4-3+/t15-,16+,17-,18-,20-/m1/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 420.46 g/mol, XLogP of -0.32, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-amino-5-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 71747512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).