N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide

C9H19NO5 — CID 142091533

IUPACN-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)C(O)C(=O)NCCC(O)O
InChIInChI=1S/C9H19NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h6-7,11-14H,3-5H2,1-2H3,(H,10,15)
InChIKeyGNBVQRALASYINB-UHFFFAOYSA-N
MW221.25 g/mol
LogP-1.82
Rot. Bonds6

About N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide

N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide (PubChem CID 142091533) has the molecular formula C9H19NO5 and a molecular weight of 221.25 g/mol. Its IUPAC name is N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
PubChem CID142091533
Molecular FormulaC9H19NO5
Molecular Weight221.25 g/mol
Exact Mass221.13
IUPAC NameN-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)C(O)C(=O)NCCC(O)O
InChIInChI=1S/C9H19NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h6-7,11-14H,3-5H2,1-2H3,(H,10,15)
InChIKeyGNBVQRALASYINB-UHFFFAOYSA-N
XLogP-1.82
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 5-1.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(3-dimethylsilyl-3-hydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 154344563
4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]-2-hydroxybutanoic acid
CID 16107
N-(3-ethyl-4-oxopentyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 54227933
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](313C)propanoic acid
CID 101257666
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
N-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]-2-hydroxypropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 59125202
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;gold
CID 176912960
(2S)-N-(3-amino-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 59125211
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride
CID 155803311
3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;phosphane
CID 174763260
CID 172837539
CID 172837539
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 6997253

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide?
The IUPAC name of N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide (CID 142091533) is N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide?
The canonical SMILES for N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide is CC(C)(CO)C(O)C(=O)NCCC(O)O.
What is the InChIKey of N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide?
The InChIKey is GNBVQRALASYINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h6-7,11-14H,3-5H2,1-2H3,(H,10,15).
What are the key properties of N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide?
N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide has a molecular weight of 221.25 g/mol, XLogP of -1.82, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 142091533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).