(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid

C20H28O3Si — CID 101496168

IUPAC(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid
SMILESC#CC[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)[C@@H](C=C)c1ccccc1
InChIInChI=1S/C20H28O3Si/c1-8-15-20(18(21)22,23-24(6,7)19(3,4)5)17(9-2)16-13-11-10-12-14-16/h1,9-14,17H,2,15H2,3-7H3,(H,21,22)/t17-,20-/m0/s1
InChIKeyQJRVIXVZXILUPV-PXNSSMCTSA-N
MW344.53 g/mol
LogP4.82
Rot. Bonds7

About (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid

(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid (PubChem CID 101496168) has the molecular formula C20H28O3Si and a molecular weight of 344.53 g/mol. Its IUPAC name is (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid
PubChem CID101496168
Molecular FormulaC20H28O3Si
Molecular Weight344.53 g/mol
Exact Mass344.18
IUPAC Name(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid
SMILESC#CC[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)[C@@H](C=C)c1ccccc1
InChIInChI=1S/C20H28O3Si/c1-8-15-20(18(21)22,23-24(6,7)19(3,4)5)17(9-2)16-13-11-10-12-14-16/h1,9-14,17H,2,15H2,3-7H3,(H,21,22)/t17-,20-/m0/s1
InChIKeyQJRVIXVZXILUPV-PXNSSMCTSA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]hex-5-ynoic acid
CID 140540638
tert-butyl-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenyl-2-phenylhex-5-ynoxy]-dimethylsilane
CID 101244819
tert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate
CID 154460917
tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate
CID 138968793
ethyl 2-hydroxy-2-methyl-3-phenylpent-4-enoate
CID 11107268
methyl (2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pent-4-enoate
CID 101058399
1-[tert-butyl(dimethyl)silyl]oxy-1-phenylbut-3-en-2-amine
CID 66693822
(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylbut-3-yn-2-ol
CID 11119358
tert-butyl-dimethyl-[(3S)-4-phenylpent-1-en-3-yl]oxysilane
CID 154488375
(3R,4R)-2,2,3-trimethyl-4-phenylhex-5-en-3-ol
CID 102279289
(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-phenylhex-5-en-3-ol
CID 101047793
tert-butyl-dimethyl-(1-phenylbut-3-enoxy)silane
CID 11230810

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid?
The IUPAC name of (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid (CID 101496168) is (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid.
What is the SMILES notation for (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid?
The canonical SMILES for (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid is C#CC[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)O)[C@@H](C=C)c1ccccc1.
What is the InChIKey of (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid?
The InChIKey is QJRVIXVZXILUPV-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H28O3Si/c1-8-15-20(18(21)22,23-24(6,7)19(3,4)5)17(9-2)16-13-11-10-12-14-16/h1,9-14,17H,2,15H2,3-7H3,(H,21,22)/t17-,20-/m0/s1.
What are the key properties of (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid?
(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid has a molecular weight of 344.53 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenyl-2-prop-2-ynylpent-4-enoic acid is sourced from PubChem (CID 101496168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).