2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C26H25NO6 — CID 170895527

IUPAC2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1ccc(C(CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC
InChIInChI=1S/C26H25NO6/c1-31-23-12-11-16(13-24(23)32-2)21(25(28)29)14-27-26(30)33-15-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-13,21-22H,14-15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyZAWKDRXVDYZDMM-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.41
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170895527) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170895527
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1ccc(C(CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC
InChIInChI=1S/C26H25NO6/c1-31-23-12-11-16(13-24(23)32-2)21(25(28)29)14-27-26(30)33-15-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-13,21-22H,14-15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyZAWKDRXVDYZDMM-UHFFFAOYSA-N
XLogP4.41
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 91810266
(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-2-ylpropanoic acid
CID 94011410
9H-fluoren-9-ylmethyl N-[3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-2,3-dihydroxypropyl]carbamate
CID 170835379
(2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 91810276
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 155487047
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(3-fluoro-4-methoxyphenyl)acetic acid
CID 103690241
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4,5-dimethoxybenzoic acid
CID 170835112
(E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid
CID 170835124
(3R)-3-(3-chloro-4-methoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103690038
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
(2S,3S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxopentanoic acid
CID 102324396
(2S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-hydroxypropanoic acid
CID 118704938

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170895527) is 2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is COc1ccc(C(CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is ZAWKDRXVDYZDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-31-23-12-11-16(13-24(23)32-2)21(25(28)29)14-27-26(30)33-15-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-13,21-22H,14-15H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 447.49 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170895527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).