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

C19H25N3O8 — CID 66573775

IUPAC(2R,3R,4S)-3-acetamido-4-(benzylcarbamoylamino)-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]1NC(=O)NCc1ccccc1
InChIInChI=1S/C19H25N3O8/c1-10(24)21-15-12(22-19(29)20-8-11-5-3-2-4-6-11)7-14(18(27)28)30-17(15)16(26)13(25)9-23/h2-7,12-13,15-17,23,25-26H,8-9H2,1H3,(H,21,24)(H,27,28)(H2,20,22,29)/t12-,13+,15+,16+,17+/m0/s1
InChIKeyLSTQJLGSBLTZHO-IHWGESPNSA-N
MW423.42 g/mol
LogP-1.56
Rot. Bonds8

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

(2R,3R,4S)-3-acetamido-4-(benzylcarbamoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 66573775) has the molecular formula C19H25N3O8 and a molecular weight of 423.42 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-(benzylcarbamoylamino)-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-(benzylcarbamoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID66573775
Molecular FormulaC19H25N3O8
Molecular Weight423.42 g/mol
Exact Mass423.16
IUPAC Name(2R,3R,4S)-3-acetamido-4-(benzylcarbamoylamino)-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]1NC(=O)NCc1ccccc1
InChIInChI=1S/C19H25N3O8/c1-10(24)21-15-12(22-19(29)20-8-11-5-3-2-4-6-11)7-14(18(27)28)30-17(15)16(26)13(25)9-23/h2-7,12-13,15-17,23,25-26H,8-9H2,1H3,(H,21,24)(H,27,28)(H2,20,22,29)/t12-,13+,15+,16+,17+/m0/s1
InChIKeyLSTQJLGSBLTZHO-IHWGESPNSA-N
XLogP-1.56
TPSA177.45 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.42
LogP ≤ 5-1.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S)-3-acetamido-4-(benzylcarbamoylamino)-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-(benzylcarbamoylamino)-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-(benzylcarbamoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 66573775) is (2R,3R,4S)-3-acetamido-4-(benzylcarbamoylamino)-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-(benzylcarbamoylamino)-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-(benzylcarbamoylamino)-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]1NC(=O)NCc1ccccc1.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-(benzylcarbamoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is LSTQJLGSBLTZHO-IHWGESPNSA-N. The full InChI is InChI=1S/C19H25N3O8/c1-10(24)21-15-12(22-19(29)20-8-11-5-3-2-4-6-11)7-14(18(27)28)30-17(15)16(26)13(25)9-23/h2-7,12-13,15-17,23,25-26H,8-9H2,1H3,(H,21,24)(H,27,28)(H2,20,22,29)/t12-,13+,15+,16+,17+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-(benzylcarbamoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-(benzylcarbamoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 423.42 g/mol, XLogP of -1.56, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-(benzylcarbamoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 66573775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).