3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid

C27H23NO5 — CID 103858031

IUPAC3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid
SMILESCc1oc2ccccc2c1C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23NO5/c1-16-26(21-12-6-7-13-24(21)33-16)23(14-25(29)30)28-27(31)32-15-22-19-10-4-2-8-17(19)18-9-3-5-11-20(18)22/h2-13,22-23H,14-15H2,1H3,(H,28,31)(H,29,30)
InChIKeyKUYHTBXJHPQQKY-UHFFFAOYSA-N
MW441.48 g/mol
LogP5.80
Rot. Bonds6

About 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid

3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid (PubChem CID 103858031) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid
PubChem CID103858031
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid
SMILESCc1oc2ccccc2c1C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23NO5/c1-16-26(21-12-6-7-13-24(21)33-16)23(14-25(29)30)28-27(31)32-15-22-19-10-4-2-8-17(19)18-9-3-5-11-20(18)22/h2-13,22-23H,14-15H2,1H3,(H,28,31)(H,29,30)
InChIKeyKUYHTBXJHPQQKY-UHFFFAOYSA-N
XLogP5.80
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 7023335
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 22831633
3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667898
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methoxy-1,3-dimethylpyrazol-4-yl)propanoic acid
CID 104860895
(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840531
(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840536
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylsulfanylphenyl)propanoic acid
CID 7158628
(3R)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667853
3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667878
3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309351
(3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667821
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 103840527

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid?
The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid (CID 103858031) is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid.
What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid?
The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid is Cc1oc2ccccc2c1C(CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid?
The InChIKey is KUYHTBXJHPQQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-16-26(21-12-6-7-13-24(21)33-16)23(14-25(29)30)28-27(31)32-15-22-19-10-4-2-8-17(19)18-9-3-5-11-20(18)22/h2-13,22-23H,14-15H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid?
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid has a molecular weight of 441.48 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid is sourced from PubChem (CID 103858031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).