(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid

C28H35NO7Si — CID 102313420

IUPAC(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C28H35NO7Si/c1-7-16-34-26(32)23(24(25(30)31)36-37(5,6)28(2,3)4)29-27(33)35-17-22-20-14-10-8-12-18(20)19-13-9-11-15-21(19)22/h7-15,22-24H,1,16-17H2,2-6H3,(H,29,33)(H,30,31)/t23-,24-/m1/s1
InChIKeyZGCBCWQNKOSZEC-DNQXCXABSA-N
MW525.67 g/mol
LogP5.10
Rot. Bonds10

About (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid

(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid (PubChem CID 102313420) has the molecular formula C28H35NO7Si and a molecular weight of 525.67 g/mol. Its IUPAC name is (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid
PubChem CID102313420
Molecular FormulaC28H35NO7Si
Molecular Weight525.67 g/mol
Exact Mass525.22
IUPAC Name(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid
SMILESC=CCOC(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C28H35NO7Si/c1-7-16-34-26(32)23(24(25(30)31)36-37(5,6)28(2,3)4)29-27(33)35-17-22-20-14-10-8-12-18(20)19-13-9-11-15-21(19)22/h7-15,22-24H,1,16-17H2,2-6H3,(H,29,33)(H,30,31)/t23-,24-/m1/s1
InChIKeyZGCBCWQNKOSZEC-DNQXCXABSA-N
XLogP5.10
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 59669456
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid
CID 59669497
(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
CID 16743318
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-prop-2-enoxybutanoic acid
CID 155897034
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-dimethylhex-5-enoic acid
CID 138987577
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2,5-dioxopyrrolidin-1-yl) (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 155788475
(E,2S,4S,7S,8S)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(9H-fluoren-9-ylmethoxycarbonylamino)-2,10-dimethylundec-5-enoic acid
CID 101237238
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 69328330
(2R,3S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid
CID 177277763

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid?
The IUPAC name of (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid (CID 102313420) is (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid.
What is the SMILES notation for (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid?
The canonical SMILES for (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid is C=CCOC(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O.
What is the InChIKey of (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid?
The InChIKey is ZGCBCWQNKOSZEC-DNQXCXABSA-N. The full InChI is InChI=1S/C28H35NO7Si/c1-7-16-34-26(32)23(24(25(30)31)36-37(5,6)28(2,3)4)29-27(33)35-17-22-20-14-10-8-12-18(20)19-13-9-11-15-21(19)22/h7-15,22-24H,1,16-17H2,2-6H3,(H,29,33)(H,30,31)/t23-,24-/m1/s1.
What are the key properties of (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid?
(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid has a molecular weight of 525.67 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid is sourced from PubChem (CID 102313420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).