7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid

C34H45NO8Si — CID 123328066

IUPAC7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(CC=CCCC(=O)O)CC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C34H45NO8Si/c1-23(2)32(35-34(40)42-22-29-27-16-11-9-14-25(27)26-15-10-12-17-28(26)29)33(39)43-24(13-7-6-8-18-30(36)37)21-31(38)41-19-20-44(3,4)5/h6-7,9-12,14-17,23-24,29,32H,8,13,18-22H2,1-5H3,(H,35,40)(H,36,37)/t24?,32-/m0/s1
InChIKeyWLLHXPDDDHHUKO-TWAVRPEISA-N
MW623.82 g/mol
LogP6.54
Rot. Bonds16

About 7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid

7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid (PubChem CID 123328066) has the molecular formula C34H45NO8Si and a molecular weight of 623.82 g/mol. Its IUPAC name is 7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid.

Molecular Properties

Compound Name7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid
PubChem CID123328066
Molecular FormulaC34H45NO8Si
Molecular Weight623.82 g/mol
Exact Mass623.29
IUPAC Name7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(CC=CCCC(=O)O)CC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C34H45NO8Si/c1-23(2)32(35-34(40)42-22-29-27-16-11-9-14-25(27)26-15-10-12-17-28(26)29)33(39)43-24(13-7-6-8-18-30(36)37)21-31(38)41-19-20-44(3,4)5/h6-7,9-12,14-17,23-24,29,32H,8,13,18-22H2,1-5H3,(H,35,40)(H,36,37)/t24?,32-/m0/s1
InChIKeyWLLHXPDDDHHUKO-TWAVRPEISA-N
XLogP6.54
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.82
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxynon-4-enedioic acid
CID 70236471
2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate
CID 25105117
2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate
CID 25058652
2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate
CID 25150562
4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxybutanoic acid
CID 23387371
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoic acid
CID 130275173
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid?
The IUPAC name of 7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid (CID 123328066) is 7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid.
What is the SMILES notation for 7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid?
The canonical SMILES for 7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(CC=CCCC(=O)O)CC(=O)OCC[Si](C)(C)C.
What is the InChIKey of 7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid?
The InChIKey is WLLHXPDDDHHUKO-TWAVRPEISA-N. The full InChI is InChI=1S/C34H45NO8Si/c1-23(2)32(35-34(40)42-22-29-27-16-11-9-14-25(27)26-15-10-12-17-28(26)29)33(39)43-24(13-7-6-8-18-30(36)37)21-31(38)41-19-20-44(3,4)5/h6-7,9-12,14-17,23-24,29,32H,8,13,18-22H2,1-5H3,(H,35,40)(H,36,37)/t24?,32-/m0/s1.
What are the key properties of 7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid?
7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid has a molecular weight of 623.82 g/mol, XLogP of 6.54, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid is sourced from PubChem (CID 123328066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).