3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C31H26ClNO5 — CID 170882587

IUPAC3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccccc1OCc1cccc(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H26ClNO5/c32-22-10-7-8-20(16-22)18-37-29-15-6-1-9-21(29)17-28(30(34)35)33-31(36)38-19-27-25-13-4-2-11-23(25)24-12-3-5-14-26(24)27/h1-16,27-28H,17-19H2,(H,33,36)(H,34,35)
InChIKeyPSXNWTPFHOQMAT-UHFFFAOYSA-N
MW528.00 g/mol
LogP6.45
Rot. Bonds9

About 3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882587) has the molecular formula C31H26ClNO5 and a molecular weight of 528.00 g/mol. Its IUPAC name is 3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882587
Molecular FormulaC31H26ClNO5
Molecular Weight528.00 g/mol
Exact Mass527.15
IUPAC Name3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccccc1OCc1cccc(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H26ClNO5/c32-22-10-7-8-20(16-22)18-37-29-15-6-1-9-21(29)17-28(30(34)35)33-31(36)38-19-27-25-13-4-2-11-23(25)24-12-3-5-14-26(24)27/h1-16,27-28H,17-19H2,(H,33,36)(H,34,35)
InChIKeyPSXNWTPFHOQMAT-UHFFFAOYSA-N
XLogP6.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.00
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic 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

3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666314
CID 155890095
CID 155890095
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 155892767
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 170881860
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 155889570
3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882239
(2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 171746367
3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882573
(2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 46781641
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
CID 54759075

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882587) is 3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccccc1OCc1cccc(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is PSXNWTPFHOQMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClNO5/c32-22-10-7-8-20(16-22)18-37-29-15-6-1-9-21(29)17-28(30(34)35)33-31(36)38-19-27-25-13-4-2-11-23(25)24-12-3-5-14-26(24)27/h1-16,27-28H,17-19H2,(H,33,36)(H,34,35).
What are the key properties of 3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 528.00 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).