9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate

C26H25NO3 — CID 118944728

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
SMILESCC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25NO3/c1-17-11-13-19(14-12-17)15-25(18(2)28)27-26(29)30-16-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,24-25H,15-16H2,1-2H3,(H,27,29)/t25-/m0/s1
InChIKeyMHZJSOZSZLXPMK-VWLOTQADSA-N
MW399.49 g/mol
LogP5.03
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate (PubChem CID 118944728) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
PubChem CID118944728
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
SMILESCC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25NO3/c1-17-11-13-19(14-12-17)15-25(18(2)28)27-26(29)30-16-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,24-25H,15-16H2,1-2H3,(H,27,29)/t25-/m0/s1
InChIKeyMHZJSOZSZLXPMK-VWLOTQADSA-N
XLogP5.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
CID 170882315
[(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 44890403
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11049741
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 155905592
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate (CID 118944728) is 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate is CC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate?
The InChIKey is MHZJSOZSZLXPMK-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25NO3/c1-17-11-13-19(14-12-17)15-25(18(2)28)27-26(29)30-16-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,24-25H,15-16H2,1-2H3,(H,27,29)/t25-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate has a molecular weight of 399.49 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118944728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).