(2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid

C25H23NO6 — CID 2762365

IUPAC(2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](O)C(=O)O)cc1
InChIInChI=1S/C25H23NO6/c1-31-16-12-10-15(11-13-16)22(23(27)24(28)29)26-25(30)32-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-13,21-23,27H,14H2,1H3,(H,26,30)(H,28,29)/t22-,23-/m0/s1
InChIKeyIFDXMBNAVMBYJI-GOTSBHOMSA-N
MW433.46 g/mol
LogP3.72
Rot. Bonds7

About (2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid

(2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid (PubChem CID 2762365) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is (2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
PubChem CID2762365
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name(2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](O)C(=O)O)cc1
InChIInChI=1S/C25H23NO6/c1-31-16-12-10-15(11-13-16)22(23(27)24(28)29)26-25(30)32-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-13,21-23,27H,14H2,1H3,(H,26,30)(H,28,29)/t22-,23-/m0/s1
InChIKeyIFDXMBNAVMBYJI-GOTSBHOMSA-N
XLogP3.72
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid
CID 70650161
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-naphthalen-2-ylpropanoic acid
CID 53398472
(2R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-naphthalen-2-ylpropanoic acid
CID 42550507
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorophenyl)-2-hydroxypropanoic acid
CID 53398437
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)butanoic acid
CID 175653890
(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 91810266
4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid
CID 95565900
3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309351
(2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 172894275
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
CID 7014947
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid (CID 2762365) is (2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid is COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](O)C(=O)O)cc1.
What is the InChIKey of (2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is IFDXMBNAVMBYJI-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H23NO6/c1-31-16-12-10-15(11-13-16)22(23(27)24(28)29)26-25(30)32-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-13,21-23,27H,14H2,1H3,(H,26,30)(H,28,29)/t22-,23-/m0/s1.
What are the key properties of (2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid?
(2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 433.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 2762365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).