(2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid

C19H24N2O9 — CID 71562867

IUPAC(2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@H](C(=O)O)c2ccccc2)=C[C@@H]1O
InChIInChI=1S/C19H24N2O9/c1-9(23)20-15-11(24)7-13(30-17(15)16(26)12(25)8-22)18(27)21-14(19(28)29)10-5-3-2-4-6-10/h2-7,11-12,14-17,22,24-26H,8H2,1H3,(H,20,23)(H,21,27)(H,28,29)/t11-,12+,14-,15+,16+,17+/m0/s1
InChIKeyUIIZOHQDSCIIKV-BBKQSLKASA-N
MW424.41 g/mol
LogP-2.21
Rot. Bonds8

About (2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid

(2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid (PubChem CID 71562867) has the molecular formula C19H24N2O9 and a molecular weight of 424.41 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid
PubChem CID71562867
Molecular FormulaC19H24N2O9
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name(2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@H](C(=O)O)c2ccccc2)=C[C@@H]1O
InChIInChI=1S/C19H24N2O9/c1-9(23)20-15-11(24)7-13(30-17(15)16(26)12(25)8-22)18(27)21-14(19(28)29)10-5-3-2-4-6-10/h2-7,11-12,14-17,22,24-26H,8H2,1H3,(H,20,23)(H,21,27)(H,28,29)/t11-,12+,14-,15+,16+,17+/m0/s1
InChIKeyUIIZOHQDSCIIKV-BBKQSLKASA-N
XLogP-2.21
TPSA185.65 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 5-2.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid (CID 71562867) is (2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@H](C(=O)O)c2ccccc2)=C[C@@H]1O.
What is the InChIKey of (2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is UIIZOHQDSCIIKV-BBKQSLKASA-N. The full InChI is InChI=1S/C19H24N2O9/c1-9(23)20-15-11(24)7-13(30-17(15)16(26)12(25)8-22)18(27)21-14(19(28)29)10-5-3-2-4-6-10/h2-7,11-12,14-17,22,24-26H,8H2,1H3,(H,20,23)(H,21,27)(H,28,29)/t11-,12+,14-,15+,16+,17+/m0/s1.
What are the key properties of (2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid?
(2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 424.41 g/mol, XLogP of -2.21, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 71562867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).