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

C28H58N3O6PS — CID 145279261

IUPAC3-methyl-3-(phosphanylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid
SMILESCC(C)(CCO)NP.CC(C)CC(=O)NCCC(C)(C)OCCC(C)NSC(=O)C(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C23H44N2O5S.C5H14NOP/c1-16(2)14-18(26)24-12-11-23(8,9)30-13-10-17(3)25-31-20(29)22(6,7)15-21(4,5)19(27)28;1-5(2,6-8)3-4-7/h16-17,25H,10-15H2,1-9H3,(H,24,26)(H,27,28);6-7H,3-4,8H2,1-2H3
InChIKeyCVVMXTUQISIVLX-UHFFFAOYSA-N
MW595.83 g/mol
LogP4.93
Rot. Bonds18

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

3-methyl-3-(phosphanylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid (PubChem CID 145279261) has the molecular formula C28H58N3O6PS and a molecular weight of 595.83 g/mol. Its IUPAC name is 3-methyl-3-(phosphanylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-3-(phosphanylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid
PubChem CID145279261
Molecular FormulaC28H58N3O6PS
Molecular Weight595.83 g/mol
Exact Mass595.38
IUPAC Name3-methyl-3-(phosphanylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid
SMILESCC(C)(CCO)NP.CC(C)CC(=O)NCCC(C)(C)OCCC(C)NSC(=O)C(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C23H44N2O5S.C5H14NOP/c1-16(2)14-18(26)24-12-11-23(8,9)30-13-10-17(3)25-31-20(29)22(6,7)15-21(4,5)19(27)28;1-5(2,6-8)3-4-7/h16-17,25H,10-15H2,1-9H3,(H,24,26)(H,27,28);6-7H,3-4,8H2,1-2H3
InChIKeyCVVMXTUQISIVLX-UHFFFAOYSA-N
XLogP4.93
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.83
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid
CID 134502945
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
2,2,4,4-tetramethyl-5-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]amino]-5-oxopentanoic acid
CID 134502976
4-hydroxy-2,2-dimethylbutanoic acid;N-(3-methylbutyl)-2-methylsulfanylacetamide
CID 144656184
methanamine;N-[3-methyl-3-(3-methylbutoxy)butyl]acetamide
CID 156868708
N-[3-(aminomethoxy)-3-methylbutyl]-4-methylpentanamide
CID 138462196
2,2-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxybutanoic acid
CID 123714443
N-[2-(2-hydroxyethyldisulfanyl)ethyl]-3-methyl-3-(3-methylbutoxy)butanamide;methanol
CID 178164257
N-[3-[2-(4-acetamido-2-methylbutan-2-yl)oxyethoxy]-3-methylbutyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide
CID 123401479
3-methyl-N-[2-[2-[2-[2-(3-methylbutanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 166662987
2-[[4-[(4-ethoxy-4-methylpentanoyl)amino]-5-[2-(2-hydroxyethoxy)ethylamino]-5-oxopentanoyl]amino]-N,N'-bis[2-(2-hydroxyethoxy)ethyl]pentanediamide
CID 155219981

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(phosphanylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid?
The IUPAC name of 3-methyl-3-(phosphanylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid (CID 145279261) is 3-methyl-3-(phosphanylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-3-(phosphanylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-3-(phosphanylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid is CC(C)(CCO)NP.CC(C)CC(=O)NCCC(C)(C)OCCC(C)NSC(=O)C(C)(C)CC(C)(C)C(=O)O.
What is the InChIKey of 3-methyl-3-(phosphanylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid?
The InChIKey is CVVMXTUQISIVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O5S.C5H14NOP/c1-16(2)14-18(26)24-12-11-23(8,9)30-13-10-17(3)25-31-20(29)22(6,7)15-21(4,5)19(27)28;1-5(2,6-8)3-4-7/h16-17,25H,10-15H2,1-9H3,(H,24,26)(H,27,28);6-7H,3-4,8H2,1-2H3.
What are the key properties of 3-methyl-3-(phosphanylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid?
3-methyl-3-(phosphanylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid has a molecular weight of 595.83 g/mol, XLogP of 4.93, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(phosphanylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid is sourced from PubChem (CID 145279261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).