9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate

C22H25NO4 — CID 175773392

IUPAC9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate
SMILESCC(C)(C)OC[C@H](N)C(=O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H25NO4/c1-22(2,3)27-13-19(23)20(24)21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13,23H2,1-3H3/t19-/m0/s1
InChIKeyIBPBAIKUKIHRGR-IBGZPJMESA-N
MW367.45 g/mol
LogP3.05
Rot. Bonds6

About 9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate

9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate (PubChem CID 175773392) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate
PubChem CID175773392
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate
SMILESCC(C)(C)OC[C@H](N)C(=O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H25NO4/c1-22(2,3)27-13-19(23)20(24)21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13,23H2,1-3H3/t19-/m0/s1
InChIKeyIBPBAIKUKIHRGR-IBGZPJMESA-N
XLogP3.05
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2,4-dimethylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 137379313
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate
CID 102048599
(2S)-2-(9H-fluoren-9-ylmethoxymethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 167140795
9H-fluoren-9-ylmethyl 2-amino-3-methylbutanoate
CID 4038449
bis(9H-fluoren-9-ylmethyl) (2S)-2-aminobutanedioate
CID 11511488
(4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 177450535
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453
2-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 14559129
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]benzoic acid
CID 11113866
(2R)-2-aminopropanoic acid;5-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-aminopent-2-enedioate
CID 160585494
9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate
CID 59055681

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate (CID 175773392) is 9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate is CC(C)(C)OC[C@H](N)C(=O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate?
The InChIKey is IBPBAIKUKIHRGR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25NO4/c1-22(2,3)27-13-19(23)20(24)21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13,23H2,1-3H3/t19-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate?
9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate has a molecular weight of 367.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-2-oxobutanoate is sourced from PubChem (CID 175773392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).