2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate

C29H40N2O6Si — CID 25150562

IUPAC2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C29H40N2O6Si/c1-18(2)25(28(34)36-15-16-38(4,5)6)30-27(33)26(19(3)32)31-29(35)37-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,18-19,24-26,32H,15-17H2,1-6H3,(H,30,33)(H,31,35)/t19-,25+,26+/m1/s1
InChIKeyIKCOAVZSIPYWSB-PBXQCXKZSA-N
MW540.73 g/mol
LogP4.30
Rot. Bonds11

About 2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate

2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate (PubChem CID 25150562) has the molecular formula C29H40N2O6Si and a molecular weight of 540.73 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate
PubChem CID25150562
Molecular FormulaC29H40N2O6Si
Molecular Weight540.73 g/mol
Exact Mass540.27
IUPAC Name2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C29H40N2O6Si/c1-18(2)25(28(34)36-15-16-38(4,5)6)30-27(33)26(19(3)32)31-29(35)37-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,18-19,24-26,32H,15-17H2,1-6H3,(H,30,33)(H,31,35)/t19-,25+,26+/m1/s1
InChIKeyIKCOAVZSIPYWSB-PBXQCXKZSA-N
XLogP4.30
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

tert-butyl (2R,3R)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoate
CID 135034150
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxybutanoic acid
CID 23387371
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
CID 101486184
CID 101486184
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid
CID 123328066
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate?
The IUPAC name of 2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate (CID 25150562) is 2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for 2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for 2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate?
The InChIKey is IKCOAVZSIPYWSB-PBXQCXKZSA-N. The full InChI is InChI=1S/C29H40N2O6Si/c1-18(2)25(28(34)36-15-16-38(4,5)6)30-27(33)26(19(3)32)31-29(35)37-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,18-19,24-26,32H,15-17H2,1-6H3,(H,30,33)(H,31,35)/t19-,25+,26+/m1/s1.
What are the key properties of 2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate?
2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate has a molecular weight of 540.73 g/mol, XLogP of 4.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 25150562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).