(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C26H23NO6 — CID 103667855

IUPAC(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H23NO6/c28-25(29)14-22(16-9-10-23-24(13-16)32-12-11-31-23)27-26(30)33-15-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,13,21-22H,11-12,14-15H2,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKeyKGHHTSMLEXIKQR-QFIPXVFZSA-N
MW445.47 g/mol
LogP4.51
Rot. Bonds6

About (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 103667855) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID103667855
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H23NO6/c28-25(29)14-22(16-9-10-23-24(13-16)32-12-11-31-23)27-26(30)33-15-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,13,21-22H,11-12,14-15H2,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKeyKGHHTSMLEXIKQR-QFIPXVFZSA-N
XLogP4.51
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(1,3-benzodioxol-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010068
3-(2,3-dihydro-1-benzofuran-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667865
(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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylsulfanylphenyl)propanoic acid
CID 7158628
(3S)-3-(3,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 93493201
(3R)-3-[4-(diethoxymethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7158552
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 103667855) is (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc2c(c1)OCCO2.
What is the InChIKey of (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is KGHHTSMLEXIKQR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23NO6/c28-25(29)14-22(16-9-10-23-24(13-16)32-12-11-31-23)27-26(30)33-15-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-10,13,21-22H,11-12,14-15H2,(H,27,30)(H,28,29)/t22-/m0/s1.
What are the key properties of (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 445.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103667855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).