3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid

C15H25NO6Si — CID 178158247

IUPAC3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid
SMILESCC(=O)OC(C#C[Si](C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H25NO6Si/c1-10(17)21-11(8-9-23(5,6)7)12(13(18)19)16-14(20)22-15(2,3)4/h11-12H,1-7H3,(H,16,20)(H,18,19)
InChIKeyLOFOGVBNBLCNQP-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.78
Rot. Bonds4

About 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid

3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid (PubChem CID 178158247) has the molecular formula C15H25NO6Si and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid.

Molecular Properties

Compound Name3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid
PubChem CID178158247
Molecular FormulaC15H25NO6Si
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid
SMILESCC(=O)OC(C#C[Si](C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H25NO6Si/c1-10(17)21-11(8-9-23(5,6)7)12(13(18)19)16-14(20)22-15(2,3)4/h11-12H,1-7H3,(H,16,20)(H,18,19)
InChIKeyLOFOGVBNBLCNQP-UHFFFAOYSA-N
XLogP1.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate
CID 122379651
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(2S,3S)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 13488982
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
(2R,3R)-4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16743319
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300
methyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate
CID 86618967
3-(methoxyamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 11322610

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid?
The IUPAC name of 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid (CID 178158247) is 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid.
What is the SMILES notation for 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid?
The canonical SMILES for 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid is CC(=O)OC(C#C[Si](C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid?
The InChIKey is LOFOGVBNBLCNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6Si/c1-10(17)21-11(8-9-23(5,6)7)12(13(18)19)16-14(20)22-15(2,3)4/h11-12H,1-7H3,(H,16,20)(H,18,19).
What are the key properties of 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid?
3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid has a molecular weight of 343.45 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid is sourced from PubChem (CID 178158247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).