3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C26H23NO5 — CID 103667865

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc2c(c1)CCO2
InChIInChI=1S/C26H23NO5/c28-25(29)14-23(16-9-10-24-17(13-16)11-12-31-24)27-26(30)32-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,13,22-23H,11-12,14-15H2,(H,27,30)(H,28,29)
InChIKeyBKXZXNFSSOSTCF-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.68
Rot. Bonds6

About 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 103667865) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID103667865
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc2c(c1)CCO2
InChIInChI=1S/C26H23NO5/c28-25(29)14-23(16-9-10-24-17(13-16)11-12-31-24)27-26(30)32-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,13,22-23H,11-12,14-15H2,(H,27,30)(H,28,29)
InChIKeyBKXZXNFSSOSTCF-UHFFFAOYSA-N
XLogP4.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667855
(3R)-3-(1,3-benzodioxol-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010068
(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840536
(3S)-3-(4-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7023397
(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840531
(3S)-3-(4-chloro-3-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667934
3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103841394
(3S)-3-(3,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 93493201
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343
(3R)-3-(3-chloro-4-methoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103690038
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7158569
3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309351

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 103667865) is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc2c(c1)CCO2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is BKXZXNFSSOSTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c28-25(29)14-23(16-9-10-24-17(13-16)11-12-31-24)27-26(30)32-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,13,22-23H,11-12,14-15H2,(H,27,30)(H,28,29).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 429.47 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103667865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).