N-(2,2-dihydroxyethyl)-2-methylpropanamide;N-[(2R)-2-hydroxybutyl]-3-methyl-2-oxobutanamide;(2S)-2-hydroxy-N-(2-hydroxybutyl)-3-methylbutanamide;2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide;(3S)-3-hydroxy-4-methylpentan-2-one;methane

C40H84N4O14 — CID 158213245

IUPACN-(2,2-dihydroxyethyl)-2-methylpropanamide;N-[(2R)-2-hydroxybutyl]-3-methyl-2-oxobutanamide;(2S)-2-hydroxy-N-(2-hydroxybutyl)-3-methylbutanamide;2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide;(3S)-3-hydroxy-4-methylpentan-2-one;methane
SMILESC.CC(=O)[C@@H](O)C(C)C.CC(C)C(=O)NCC(O)O.CCC(O)CNC(=O)[C@@H](O)C(C)C.CC[C@@H](O)CNC(=O)C(=O)C(C)C.CC[C@@H](O)CNC(=O)C(O)C(C)C
InChIInChI=1S/2C9H19NO3.C9H17NO3.C6H13NO3.C6H12O2.CH4/c3*1-4-7(11)5-10-9(13)8(12)6(2)3;1-4(2)6(10)7-3-5(8)9;1-4(2)6(8)5(3)7;/h2*6-8,11-12H,4-5H2,1-3H3,(H,10,13);6-7,11H,4-5H2,1-3H3,(H,10,13);4-5,8-9H,3H2,1-2H3,(H,7,10);4,6,8H,1-3H3;1H4/t7?,8-;7-,8?;7-;;6-;/m011.0./s1
InChIKeyGCIGZTPQKKDVFT-AVTHMUMUSA-N
MW845.13 g/mol
LogP0.18
Rot. Bonds20

About N-(2,2-dihydroxyethyl)-2-methylpropanamide;N-[(2R)-2-hydroxybutyl]-3-methyl-2-oxobutanamide;(2S)-2-hydroxy-N-(2-hydroxybutyl)-3-methylbutanamide;2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide;(3S)-3-hydroxy-4-methylpentan-2-one;methane

N-(2,2-dihydroxyethyl)-2-methylpropanamide;N-[(2R)-2-hydroxybutyl]-3-methyl-2-oxobutanamide;(2S)-2-hydroxy-N-(2-hydroxybutyl)-3-methylbutanamide;2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide;(3S)-3-hydroxy-4-methylpentan-2-one;methane (PubChem CID 158213245) has the molecular formula C40H84N4O14 and a molecular weight of 845.13 g/mol. Its IUPAC name is N-(2,2-dihydroxyethyl)-2-methylpropanamide;N-[(2R)-2-hydroxybutyl]-3-methyl-2-oxobutanamide;(2S)-2-hydroxy-N-(2-hydroxybutyl)-3-methylbutanamide;2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide;(3S)-3-hydroxy-4-methylpentan-2-one;methane.

Molecular Properties

Compound NameN-(2,2-dihydroxyethyl)-2-methylpropanamide;N-[(2R)-2-hydroxybutyl]-3-methyl-2-oxobutanamide;(2S)-2-hydroxy-N-(2-hydroxybutyl)-3-methylbutanamide;2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide;(3S)-3-hydroxy-4-methylpentan-2-one;methane
PubChem CID158213245
Molecular FormulaC40H84N4O14
Molecular Weight845.13 g/mol
Exact Mass844.60
IUPAC NameN-(2,2-dihydroxyethyl)-2-methylpropanamide;N-[(2R)-2-hydroxybutyl]-3-methyl-2-oxobutanamide;(2S)-2-hydroxy-N-(2-hydroxybutyl)-3-methylbutanamide;2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide;(3S)-3-hydroxy-4-methylpentan-2-one;methane
SMILESC.CC(=O)[C@@H](O)C(C)C.CC(C)C(=O)NCC(O)O.CCC(O)CNC(=O)[C@@H](O)C(C)C.CC[C@@H](O)CNC(=O)C(=O)C(C)C.CC[C@@H](O)CNC(=O)C(O)C(C)C
InChIInChI=1S/2C9H19NO3.C9H17NO3.C6H13NO3.C6H12O2.CH4/c3*1-4-7(11)5-10-9(13)8(12)6(2)3;1-4(2)6(10)7-3-5(8)9;1-4(2)6(8)5(3)7;/h2*6-8,11-12H,4-5H2,1-3H3,(H,10,13);6-7,11H,4-5H2,1-3H3,(H,10,13);4-5,8-9H,3H2,1-2H3,(H,7,10);4,6,8H,1-3H3;1H4/t7?,8-;7-,8?;7-;;6-;/m011.0./s1
InChIKeyGCIGZTPQKKDVFT-AVTHMUMUSA-N
XLogP0.18
TPSA312.38 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.13
LogP ≤ 50.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dihydroxyethyl)-2-methylpropanamide;N-[(2R)-2-hydroxybutyl]-3-methyl-2-oxobutanamide;(2S)-2-hydroxy-N-(2-hydroxybutyl)-3-methylbutanamide;2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide;(3S)-3-hydroxy-4-methylpentan-2-one;methane?
The IUPAC name of N-(2,2-dihydroxyethyl)-2-methylpropanamide;N-[(2R)-2-hydroxybutyl]-3-methyl-2-oxobutanamide;(2S)-2-hydroxy-N-(2-hydroxybutyl)-3-methylbutanamide;2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide;(3S)-3-hydroxy-4-methylpentan-2-one;methane (CID 158213245) is N-(2,2-dihydroxyethyl)-2-methylpropanamide;N-[(2R)-2-hydroxybutyl]-3-methyl-2-oxobutanamide;(2S)-2-hydroxy-N-(2-hydroxybutyl)-3-methylbutanamide;2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide;(3S)-3-hydroxy-4-methylpentan-2-one;methane.
What is the SMILES notation for N-(2,2-dihydroxyethyl)-2-methylpropanamide;N-[(2R)-2-hydroxybutyl]-3-methyl-2-oxobutanamide;(2S)-2-hydroxy-N-(2-hydroxybutyl)-3-methylbutanamide;2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide;(3S)-3-hydroxy-4-methylpentan-2-one;methane?
The canonical SMILES for N-(2,2-dihydroxyethyl)-2-methylpropanamide;N-[(2R)-2-hydroxybutyl]-3-methyl-2-oxobutanamide;(2S)-2-hydroxy-N-(2-hydroxybutyl)-3-methylbutanamide;2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide;(3S)-3-hydroxy-4-methylpentan-2-one;methane is C.CC(=O)[C@@H](O)C(C)C.CC(C)C(=O)NCC(O)O.CCC(O)CNC(=O)[C@@H](O)C(C)C.CC[C@@H](O)CNC(=O)C(=O)C(C)C.CC[C@@H](O)CNC(=O)C(O)C(C)C.
What is the InChIKey of N-(2,2-dihydroxyethyl)-2-methylpropanamide;N-[(2R)-2-hydroxybutyl]-3-methyl-2-oxobutanamide;(2S)-2-hydroxy-N-(2-hydroxybutyl)-3-methylbutanamide;2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide;(3S)-3-hydroxy-4-methylpentan-2-one;methane?
The InChIKey is GCIGZTPQKKDVFT-AVTHMUMUSA-N. The full InChI is InChI=1S/2C9H19NO3.C9H17NO3.C6H13NO3.C6H12O2.CH4/c3*1-4-7(11)5-10-9(13)8(12)6(2)3;1-4(2)6(10)7-3-5(8)9;1-4(2)6(8)5(3)7;/h2*6-8,11-12H,4-5H2,1-3H3,(H,10,13);6-7,11H,4-5H2,1-3H3,(H,10,13);4-5,8-9H,3H2,1-2H3,(H,7,10);4,6,8H,1-3H3;1H4/t7?,8-;7-,8?;7-;;6-;/m011.0./s1.
What are the key properties of N-(2,2-dihydroxyethyl)-2-methylpropanamide;N-[(2R)-2-hydroxybutyl]-3-methyl-2-oxobutanamide;(2S)-2-hydroxy-N-(2-hydroxybutyl)-3-methylbutanamide;2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide;(3S)-3-hydroxy-4-methylpentan-2-one;methane?
N-(2,2-dihydroxyethyl)-2-methylpropanamide;N-[(2R)-2-hydroxybutyl]-3-methyl-2-oxobutanamide;(2S)-2-hydroxy-N-(2-hydroxybutyl)-3-methylbutanamide;2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide;(3S)-3-hydroxy-4-methylpentan-2-one;methane has a molecular weight of 845.13 g/mol, XLogP of 0.18, 20 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dihydroxyethyl)-2-methylpropanamide;N-[(2R)-2-hydroxybutyl]-3-methyl-2-oxobutanamide;(2S)-2-hydroxy-N-(2-hydroxybutyl)-3-methylbutanamide;2-hydroxy-N-[(2R)-2-hydroxybutyl]-3-methylbutanamide;(3S)-3-hydroxy-4-methylpentan-2-one;methane is sourced from PubChem (CID 158213245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).