2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid

C26H25NO6S — CID 169407992

IUPAC2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid
SMILESCOc1cc(S(C)=O)ccc1CN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25NO6S/c1-32-24-13-18(34(2)31)12-11-17(24)14-27(15-25(28)29)26(30)33-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-13,23H,14-16H2,1-2H3,(H,28,29)
InChIKeyCOJFVLGJPYTVJX-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.27
Rot. Bonds8

About 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid

2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid (PubChem CID 169407992) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid
PubChem CID169407992
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Name2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid
SMILESCOc1cc(S(C)=O)ccc1CN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25NO6S/c1-32-24-13-18(34(2)31)12-11-17(24)14-27(15-25(28)29)26(30)33-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-13,23H,14-16H2,1-2H3,(H,28,29)
InChIKeyCOJFVLGJPYTVJX-UHFFFAOYSA-N
XLogP4.27
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid
CID 127255452
2-[9H-fluoren-9-ylmethoxycarbonyl(pentyl)amino]acetic acid
CID 125449008
2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid
CID 177339905
cyclohexanamine;2-[9H-fluoren-9-ylmethoxycarbonyl(2-methoxyethyl)amino]acetic acid
CID 171935119
2-[9H-fluoren-9-ylmethoxycarbonyl(2-phenylmethoxyethyl)amino]acetic acid
CID 101481949
2-[amino(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 173067102
2-[9H-fluoren-9-ylmethoxycarbonyl(2-naphthalen-2-ylethyl)amino]acetic acid
CID 172529758
2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(methylamino)ethoxy]ethyl]amino]acetic acid
CID 156691934
2-[9H-fluoren-9-ylmethoxycarbonyl(2-pyridin-4-ylethyl)amino]acetic acid
CID 171703087
2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]acetic acid
CID 10836802
2-[2-(3,4-difluorophenyl)ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 177277839
2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 172529362

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid (CID 169407992) is 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid is COc1cc(S(C)=O)ccc1CN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid?
The InChIKey is COJFVLGJPYTVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6S/c1-32-24-13-18(34(2)31)12-11-17(24)14-27(15-25(28)29)26(30)33-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-13,23H,14-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid?
2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid has a molecular weight of 479.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methoxy-4-methylsulfinylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 169407992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).