3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid

C29H59N3O6S — CID 145279244

IUPAC3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid
SMILESCC(C)CCNC(=O)CC(C)(C)OCCC(C)NSC(=O)C(C)(C)CC(C)(C)C(=O)O.CNC(C)(C)CCO
InChIInChI=1S/C23H44N2O5S.C6H15NO/c1-16(2)10-12-24-18(26)14-23(8,9)30-13-11-17(3)25-31-20(29)22(6,7)15-21(4,5)19(27)28;1-6(2,7-3)4-5-8/h16-17,25H,10-15H2,1-9H3,(H,24,26)(H,27,28);7-8H,4-5H2,1-3H3
InChIKeyIUVDDRZUNIAOOB-UHFFFAOYSA-N
MW577.87 g/mol
LogP4.77
Rot. Bonds18

About 3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid

3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid (PubChem CID 145279244) has the molecular formula C29H59N3O6S and a molecular weight of 577.87 g/mol. Its IUPAC name is 3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid
PubChem CID145279244
Molecular FormulaC29H59N3O6S
Molecular Weight577.87 g/mol
Exact Mass577.41
IUPAC Name3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid
SMILESCC(C)CCNC(=O)CC(C)(C)OCCC(C)NSC(=O)C(C)(C)CC(C)(C)C(=O)O.CNC(C)(C)CCO
InChIInChI=1S/C23H44N2O5S.C6H15NO/c1-16(2)10-12-24-18(26)14-23(8,9)30-13-11-17(3)25-31-20(29)22(6,7)15-21(4,5)19(27)28;1-6(2,7-3)4-5-8/h16-17,25H,10-15H2,1-9H3,(H,24,26)(H,27,28);7-8H,4-5H2,1-3H3
InChIKeyIUVDDRZUNIAOOB-UHFFFAOYSA-N
XLogP4.77
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.87
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid?
The IUPAC name of 3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid (CID 145279244) is 3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid is CC(C)CCNC(=O)CC(C)(C)OCCC(C)NSC(=O)C(C)(C)CC(C)(C)C(=O)O.CNC(C)(C)CCO.
What is the InChIKey of 3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid?
The InChIKey is IUVDDRZUNIAOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O5S.C6H15NO/c1-16(2)10-12-24-18(26)14-23(8,9)30-13-11-17(3)25-31-20(29)22(6,7)15-21(4,5)19(27)28;1-6(2,7-3)4-5-8/h16-17,25H,10-15H2,1-9H3,(H,24,26)(H,27,28);7-8H,4-5H2,1-3H3.
What are the key properties of 3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid?
3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid has a molecular weight of 577.87 g/mol, XLogP of 4.77, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(methylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutylamino)-4-oxobutan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid is sourced from PubChem (CID 145279244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).