2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate

C20H36N2O6 — CID 59914944

IUPAC2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate
SMILESC=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)OCCOC)C(C)(C)C
InChIInChI=1S/C20H36N2O6/c1-8-9-14(18(24)22-26)15(12-13(2)3)17(23)21-16(20(4,5)6)19(25)28-11-10-27-7/h8,13-16,26H,1,9-12H2,2-7H3,(H,21,23)(H,22,24)/t14-,15+,16-/m0/s1
InChIKeyRSHWLZSMOVRAJD-XHSDSOJGSA-N
MW400.52 g/mol
LogP2.07
Rot. Bonds12

About 2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate

2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate (PubChem CID 59914944) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate
PubChem CID59914944
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC Name2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate
SMILESC=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)OCCOC)C(C)(C)C
InChIInChI=1S/C20H36N2O6/c1-8-9-14(18(24)22-26)15(12-13(2)3)17(23)21-16(20(4,5)6)19(25)28-11-10-27-7/h8,13-16,26H,1,9-12H2,2-7H3,(H,21,23)(H,22,24)/t14-,15+,16-/m0/s1
InChIKeyRSHWLZSMOVRAJD-XHSDSOJGSA-N
XLogP2.07
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of 2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate (CID 59914944) is 2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for 2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for 2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate is C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)OCCOC)C(C)(C)C.
What is the InChIKey of 2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate?
The InChIKey is RSHWLZSMOVRAJD-XHSDSOJGSA-N. The full InChI is InChI=1S/C20H36N2O6/c1-8-9-14(18(24)22-26)15(12-13(2)3)17(23)21-16(20(4,5)6)19(25)28-11-10-27-7/h8,13-16,26H,1,9-12H2,2-7H3,(H,21,23)(H,22,24)/t14-,15+,16-/m0/s1.
What are the key properties of 2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate?
2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate has a molecular weight of 400.52 g/mol, XLogP of 2.07, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2R)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 59914944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).