2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid

C18H25NO5 — CID 146279937

IUPAC2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid
SMILESCN(CC(=O)O)C[C@@H]1C(=O)O[C@H]2[C@H]1CCC#CCCC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C18H25NO5/c1-18-9-7-5-3-4-6-8-12-13(10-19(2)11-14(20)21)17(22)23-15(12)16(18)24-18/h12-13,15-16H,5-11H2,1-2H3,(H,20,21)/t12-,13-,15-,16-,18+/m0/s1
InChIKeyQIMFLFNXNMNXGQ-WSLKZVHASA-N
MW335.40 g/mol
LogP1.29
Rot. Bonds4

About 2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid

2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid (PubChem CID 146279937) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid
PubChem CID146279937
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid
SMILESCN(CC(=O)O)C[C@@H]1C(=O)O[C@H]2[C@H]1CCC#CCCC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C18H25NO5/c1-18-9-7-5-3-4-6-8-12-13(10-19(2)11-14(20)21)17(22)23-15(12)16(18)24-18/h12-13,15-16H,5-11H2,1-2H3,(H,20,21)/t12-,13-,15-,16-,18+/m0/s1
InChIKeyQIMFLFNXNMNXGQ-WSLKZVHASA-N
XLogP1.29
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid (CID 146279937) is 2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid is CN(CC(=O)O)C[C@@H]1C(=O)O[C@H]2[C@H]1CCC#CCCC[C@@]1(C)O[C@@H]21.
What is the InChIKey of 2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid?
The InChIKey is QIMFLFNXNMNXGQ-WSLKZVHASA-N. The full InChI is InChI=1S/C18H25NO5/c1-18-9-7-5-3-4-6-8-12-13(10-19(2)11-14(20)21)17(22)23-15(12)16(18)24-18/h12-13,15-16H,5-11H2,1-2H3,(H,20,21)/t12-,13-,15-,16-,18+/m0/s1.
What are the key properties of 2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid?
2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[(1S,2S,4R,12S,13R)-4-methyl-14-oxo-3,15-dioxatricyclo[10.3.0.02,4]pentadec-8-yn-13-yl]methyl]amino]acetic acid is sourced from PubChem (CID 146279937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).