2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid

C25H21Cl2NO4 — CID 103664327

IUPAC2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H21Cl2NO4/c1-25(23(29)30,15-11-12-21(26)22(27)13-15)28(2)24(31)32-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-13,20H,14H2,1-2H3,(H,29,30)
InChIKeyRYPCZFGJKIHLII-UHFFFAOYSA-N
MW470.35 g/mol
LogP6.17
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid

2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid (PubChem CID 103664327) has the molecular formula C25H21Cl2NO4 and a molecular weight of 470.35 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
PubChem CID103664327
Molecular FormulaC25H21Cl2NO4
Molecular Weight470.35 g/mol
Exact Mass469.08
IUPAC Name2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H21Cl2NO4/c1-25(23(29)30,15-11-12-21(26)22(27)13-15)28(2)24(31)32-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-13,20H,14H2,1-2H3,(H,29,30)
InChIKeyRYPCZFGJKIHLII-UHFFFAOYSA-N
XLogP6.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-difluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 103747572
2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664247
(2R)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]-2-phenylpropanoic acid
CID 67594296
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methyl-2-(2-methylpropyl)pentanoic acid
CID 104980247
9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
CID 10563828
9H-fluoren-9-ylmethyl N-phenyl-N-trimethylsilylcarbamate
CID 54486413
2-[9H-fluoren-9-ylmethoxycarbonyl(propan-2-yl)amino]-2-(4-propoxyphenyl)propanoic acid
CID 113235846
2-(2,4-dimethylphenyl)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 103664930
3-cyclopropyl-2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-methylpropanoic acid
CID 104866498
2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
2-[methyl(phenylmethoxycarbonyl)amino]-2-phenylpropanoic acid
CID 67917348
3-[(4-tert-butylphenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165479101

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid (CID 103664327) is 2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid?
The InChIKey is RYPCZFGJKIHLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO4/c1-25(23(29)30,15-11-12-21(26)22(27)13-15)28(2)24(31)32-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-13,20H,14H2,1-2H3,(H,29,30).
What are the key properties of 2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid?
2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid has a molecular weight of 470.35 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid is sourced from PubChem (CID 103664327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).