2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane

C13H29NO5 — CID 87265025

IUPAC2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane
SMILESCC(C)(CO)C(O)C(=O)NCCCO.CCOCC
InChIInChI=1S/C9H19NO4.C4H10O/c1-9(2,6-12)7(13)8(14)10-4-3-5-11;1-3-5-4-2/h7,11-13H,3-6H2,1-2H3,(H,10,14);3-4H2,1-2H3
InChIKeyIBZXWONKCKEVNM-UHFFFAOYSA-N
MW279.38 g/mol
LogP-0.09
Rot. Bonds8

About 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane

2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane (PubChem CID 87265025) has the molecular formula C13H29NO5 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane.

Molecular Properties

Compound Name2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane
PubChem CID87265025
Molecular FormulaC13H29NO5
Molecular Weight279.38 g/mol
Exact Mass279.20
IUPAC Name2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane
SMILESCC(C)(CO)C(O)C(=O)NCCCO.CCOCC
InChIInChI=1S/C9H19NO4.C4H10O/c1-9(2,6-12)7(13)8(14)10-4-3-5-11;1-3-5-4-2/h7,11-13H,3-6H2,1-2H3,(H,10,14);3-4H2,1-2H3
InChIKeyIBZXWONKCKEVNM-UHFFFAOYSA-N
XLogP-0.09
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-N-[3-(3-hydroxypropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
CID 74426646
(2R)-N-[2-(3-ethoxypropanoylamino)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 121329384
2,4-dihydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3-methylbutanamide
CID 54521307
N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 142091533
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 154385083
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](313C)propanoic acid
CID 101257666
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate
CID 163216955
(2R)-N-(3-dimethylsilyl-3-hydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 154344563
(2R)-N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 90682464
N-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]-2-hydroxypropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 59125202
(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 129185008

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane?
The IUPAC name of 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane (CID 87265025) is 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane.
What is the SMILES notation for 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane?
The canonical SMILES for 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane is CC(C)(CO)C(O)C(=O)NCCCO.CCOCC.
What is the InChIKey of 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane?
The InChIKey is IBZXWONKCKEVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4.C4H10O/c1-9(2,6-12)7(13)8(14)10-4-3-5-11;1-3-5-4-2/h7,11-13H,3-6H2,1-2H3,(H,10,14);3-4H2,1-2H3.
What are the key properties of 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane?
2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane has a molecular weight of 279.38 g/mol, XLogP of -0.09, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;ethoxyethane is sourced from PubChem (CID 87265025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).