2-methoxyethyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoate

C20H38N2O6 — CID 23391705

IUPAC2-methoxyethyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoate
SMILESCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OCCOC)C(C)(C)C
InChIInChI=1S/C20H38N2O6/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/h13-16,26H,8-12H2,1-7H3,(H,21,23)(H,22,24)/t14-,15+,16+/m0/s1
InChIKeyPYXMKUGNERXOPH-ARFHVFGLSA-N
MW402.53 g/mol
LogP2.29
Rot. Bonds12

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

2-methoxyethyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoate (PubChem CID 23391705) has the molecular formula C20H38N2O6 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-methoxyethyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-methoxyethyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoate
PubChem CID23391705
Molecular FormulaC20H38N2O6
Molecular Weight402.53 g/mol
Exact Mass402.27
IUPAC Name2-methoxyethyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoate
SMILESCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OCCOC)C(C)(C)C
InChIInChI=1S/C20H38N2O6/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/h13-16,26H,8-12H2,1-7H3,(H,21,23)(H,22,24)/t14-,15+,16+/m0/s1
InChIKeyPYXMKUGNERXOPH-ARFHVFGLSA-N
XLogP2.29
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 52.29
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 2-[[(2R)-2-[1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoate
CID 142008467
benzyl (2R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-propylhexanoate
CID 67913095
2-[[2-[1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoic acid
CID 21299462
tetradecyl 2-(2-methoxyethoxycarbonylamino)-3,3-dimethylbutanoate
CID 91730277
(2R,3S)-N-[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide
CID 10619360
decyl 2-(2-methoxyethoxycarbonylamino)-3,3-dimethylbutanoate
CID 91730274
fermium;(2R,3S)-3-methoxycarbonyl-2-(2-methylpropyl)hexanoic acid
CID 59060134
propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate
CID 91702788
2-methoxyethyl (2R)-2-[[(2R)-2-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 59914943
2-methoxyethyl (2S)-2-[[(2R)-2-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 59050300
ethyl 2-(2-methoxyethylamino)-3,3-dimethylbutanoate
CID 62540120
(2S,3R)-5,5-dimethyl-3-(2-methylpropyl)-4-oxo-2-propylhexanamide
CID 59060117

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of 2-methoxyethyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoate (CID 23391705) is 2-methoxyethyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for 2-methoxyethyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for 2-methoxyethyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoate is CCC[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 (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoate?
The InChIKey is PYXMKUGNERXOPH-ARFHVFGLSA-N. The full InChI is InChI=1S/C20H38N2O6/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/h13-16,26H,8-12H2,1-7H3,(H,21,23)(H,22,24)/t14-,15+,16+/m0/s1.
What are the key properties of 2-methoxyethyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoate?
2-methoxyethyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoate has a molecular weight of 402.53 g/mol, XLogP of 2.29, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hexanoyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 23391705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).