3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C27H28N2O5 — CID 170881858

IUPAC3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1cc(N(C)C)ccc1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H28N2O5/c1-29(2)18-13-12-17(25(15-18)33-3)14-24(26(30)31)28-27(32)34-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-13,15,23-24H,14,16H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyQKQQKXNEJRTHLW-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.30
Rot. Bonds8

About 3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170881858) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170881858
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1cc(N(C)C)ccc1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C27H28N2O5/c1-29(2)18-13-12-17(25(15-18)33-3)14-24(26(30)31)28-27(32)34-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-13,15,23-24H,14,16H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyQKQQKXNEJRTHLW-UHFFFAOYSA-N
XLogP4.30
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(dimethylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882591
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid
CID 170882731
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
CID 170882373
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
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
3-[5-(dimethylamino)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882961
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 155892767
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
CID 170882954

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170881858) is 3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is COc1cc(N(C)C)ccc1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is QKQQKXNEJRTHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-29(2)18-13-12-17(25(15-18)33-3)14-24(26(30)31)28-27(32)34-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-13,15,23-24H,14,16H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 460.53 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170881858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).