2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid

C28H27NO4 — CID 103857654

IUPAC2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid
SMILESCc1cccc(C)c1C(C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1
InChIInChI=1S/C28H27NO4/c1-17-8-7-9-18(2)25(17)26(27(30)31)29(19-14-15-19)28(32)33-16-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24/h3-13,19,24,26H,14-16H2,1-2H3,(H,30,31)
InChIKeyVUSYAGWWMJYZPZ-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.84
Rot. Bonds6

About 2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid

2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid (PubChem CID 103857654) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid
PubChem CID103857654
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid
SMILESCc1cccc(C)c1C(C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1
InChIInChI=1S/C28H27NO4/c1-17-8-7-9-18(2)25(17)26(27(30)31)29(19-14-15-19)28(32)33-16-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24/h3-13,19,24,26H,14-16H2,1-2H3,(H,30,31)
InChIKeyVUSYAGWWMJYZPZ-UHFFFAOYSA-N
XLogP5.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 103665683
2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
CID 104770752
(2S)-2-[cyclobutyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 69233050
2-[cyclopentyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 57367840
2-(3-bromothiophen-2-yl)-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 103829212
2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-[1-(2-hydroxyethyl)triazol-4-yl]acetic acid
CID 103696873
2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid
CID 165466336
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
2-(2,3-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664243
9H-fluoren-9-ylmethyl N-[3-(2,6-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833730
2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
9H-fluoren-9-ylmethyl N-(4-aminocyclohexyl)-N-methylcarbamate
CID 167441327

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid?
The IUPAC name of 2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid (CID 103857654) is 2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid.
What is the SMILES notation for 2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid?
The canonical SMILES for 2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid is Cc1cccc(C)c1C(C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC1.
What is the InChIKey of 2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid?
The InChIKey is VUSYAGWWMJYZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-17-8-7-9-18(2)25(17)26(27(30)31)29(19-14-15-19)28(32)33-16-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24/h3-13,19,24,26H,14-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid?
2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid has a molecular weight of 441.53 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid is sourced from PubChem (CID 103857654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).