1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol

C23H50N2O4 — CID 90790464

IUPAC1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol
SMILESCCCCCCCCCCCCCC(O)NC(C(C)O)C(O)NC(CO)C(C)C
InChIInChI=1S/C23H50N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(28)25-22(19(4)27)23(29)24-20(17-26)18(2)3/h18-29H,5-17H2,1-4H3
InChIKeyPRWRBYIDMXCHOW-UHFFFAOYSA-N
MW418.66 g/mol
LogP3.27
Rot. Bonds20

About 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol

1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol (PubChem CID 90790464) has the molecular formula C23H50N2O4 and a molecular weight of 418.66 g/mol. Its IUPAC name is 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol.

Molecular Properties

Compound Name1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol
PubChem CID90790464
Molecular FormulaC23H50N2O4
Molecular Weight418.66 g/mol
Exact Mass418.38
IUPAC Name1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol
SMILESCCCCCCCCCCCCCC(O)NC(C(C)O)C(O)NC(CO)C(C)C
InChIInChI=1S/C23H50N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(28)25-22(19(4)27)23(29)24-20(17-26)18(2)3/h18-29H,5-17H2,1-4H3
InChIKeyPRWRBYIDMXCHOW-UHFFFAOYSA-N
XLogP3.27
TPSA104.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 53.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]octadec-9-en-1-ol
CID 143858810
(2S)-3-methyl-2-(nonan-2-ylamino)butan-1-ol
CID 79253877
1-(1-hydroxyethylamino)hexan-1-ol
CID 57293401
(2S)-3-methyl-2-(octylamino)butan-1-ol
CID 79248963
1-(1-aminobutylamino)heptan-1-ol
CID 142734448
1-(3-hydroxypropylamino)decan-1-ol
CID 57171427
2-(nonadecan-2-ylamino)propan-1-ol
CID 3020463
1-(heptan-2-ylamino)butan-1-ol
CID 155661002
1-(octan-3-ylamino)hexan-1-ol
CID 155661048
1-(3-hydroxypropylamino)octan-1-ol
CID 57106869
(2S,3R)-N,2-dihydroxy-N'-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nonylbutanediamide
CID 139749874
1-(ethylamino)tetradecan-1-ol
CID 88518024

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol?
The IUPAC name of 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol (CID 90790464) is 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol.
What is the SMILES notation for 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol?
The canonical SMILES for 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol is CCCCCCCCCCCCCC(O)NC(C(C)O)C(O)NC(CO)C(C)C.
What is the InChIKey of 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol?
The InChIKey is PRWRBYIDMXCHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(28)25-22(19(4)27)23(29)24-20(17-26)18(2)3/h18-29H,5-17H2,1-4H3.
What are the key properties of 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol?
1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol has a molecular weight of 418.66 g/mol, XLogP of 3.27, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(1-hydroxytetradecylamino)butane-1,3-diol is sourced from PubChem (CID 90790464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).