(4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid

C17H27NO9 — CID 44511283

IUPAC(4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid
SMILESCC(=O)N[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@@H]1COC(C)(C)O1)[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C17H27NO9/c1-8(19)18-12(9(20)6-10(21)15(22)23)14-13(26-17(4,5)27-14)11-7-24-16(2,3)25-11/h9,11-14,20H,6-7H2,1-5H3,(H,18,19)(H,22,23)/t9-,11-,12-,13+,14+/m0/s1
InChIKeySBFULOHUSGGSSE-DDNRWTCHSA-N
MW389.40 g/mol
LogP-0.43
Rot. Bonds7

About (4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid

(4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid (PubChem CID 44511283) has the molecular formula C17H27NO9 and a molecular weight of 389.40 g/mol. Its IUPAC name is (4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid.

Molecular Properties

Compound Name(4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid
PubChem CID44511283
Molecular FormulaC17H27NO9
Molecular Weight389.40 g/mol
Exact Mass389.17
IUPAC Name(4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid
SMILESCC(=O)N[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@@H]1COC(C)(C)O1)[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C17H27NO9/c1-8(19)18-12(9(20)6-10(21)15(22)23)14-13(26-17(4,5)27-14)11-7-24-16(2,3)25-11/h9,11-14,20H,6-7H2,1-5H3,(H,18,19)(H,22,23)/t9-,11-,12-,13+,14+/m0/s1
InChIKeySBFULOHUSGGSSE-DDNRWTCHSA-N
XLogP-0.43
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid?
The IUPAC name of (4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid (CID 44511283) is (4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid.
What is the SMILES notation for (4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid?
The canonical SMILES for (4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid is CC(=O)N[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@@H]1COC(C)(C)O1)[C@@H](O)CC(=O)C(=O)O.
What is the InChIKey of (4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid?
The InChIKey is SBFULOHUSGGSSE-DDNRWTCHSA-N. The full InChI is InChI=1S/C17H27NO9/c1-8(19)18-12(9(20)6-10(21)15(22)23)14-13(26-17(4,5)27-14)11-7-24-16(2,3)25-11/h9,11-14,20H,6-7H2,1-5H3,(H,18,19)(H,22,23)/t9-,11-,12-,13+,14+/m0/s1.
What are the key properties of (4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid?
(4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid has a molecular weight of 389.40 g/mol, XLogP of -0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-acetamido-5-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxopentanoic acid is sourced from PubChem (CID 44511283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).