4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid

C26H24ClNO4 — CID 146596692

IUPAC4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(CC(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C26H24ClNO4/c1-28(19(15-25(29)30)14-17-10-12-18(27)13-11-17)26(31)32-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,19,24H,14-16H2,1H3,(H,29,30)
InChIKeyCPHYARLXGSOBIJ-UHFFFAOYSA-N
MW449.93 g/mol
LogP5.61
Rot. Bonds7

About 4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid

4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid (PubChem CID 146596692) has the molecular formula C26H24ClNO4 and a molecular weight of 449.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid
PubChem CID146596692
Molecular FormulaC26H24ClNO4
Molecular Weight449.93 g/mol
Exact Mass449.14
IUPAC Name4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(CC(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C26H24ClNO4/c1-28(19(15-25(29)30)14-17-10-12-18(27)13-11-17)26(31)32-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,19,24H,14-16H2,1H3,(H,29,30)
InChIKeyCPHYARLXGSOBIJ-UHFFFAOYSA-N
XLogP5.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-3-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylcarbamoyl]-4-phenylpentanoic acid
CID 146583880
(3S)-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-cyclopentyl-4-oxobutanoic acid
CID 162031698
(3R)-3-benzyl-4-[[(2R)-3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-[3-(dimethylamino)propyl]amino]-4-oxobutanoic acid
CID 146584786
4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-methylamino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
CID 146584443
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-phenylpentanoic acid
CID 177277596
2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
4-[[3-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propyl]-(3,3-difluoropropyl)amino]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
CID 146584259
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
(2S)-3-(4-chlorophenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 146562456
(2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 165470059
2-(3,4-dichlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664247
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid (CID 146596692) is 4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(CC(=O)O)Cc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid?
The InChIKey is CPHYARLXGSOBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO4/c1-28(19(15-25(29)30)14-17-10-12-18(27)13-11-17)26(31)32-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,19,24H,14-16H2,1H3,(H,29,30).
What are the key properties of 4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid?
4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid has a molecular weight of 449.93 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid is sourced from PubChem (CID 146596692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).