2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C28H27NO5 — CID 69109997

IUPAC2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCCOc1cccc2c1CCC(N)(C(=O)O)C2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27NO5/c1-2-33-24-13-7-12-22-21(24)14-15-28(29,27(31)32)25(22)26(30)34-16-23-19-10-5-3-8-17(19)18-9-4-6-11-20(18)23/h3-13,23,25H,2,14-16,29H2,1H3,(H,31,32)
InChIKeyKYPSLSWJOAJNJK-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.25
Rot. Bonds6

About 2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid

2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 69109997) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID69109997
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCCOc1cccc2c1CCC(N)(C(=O)O)C2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27NO5/c1-2-33-24-13-7-12-22-21(24)14-15-28(29,27(31)32)25(22)26(30)34-16-23-19-10-5-3-8-17(19)18-9-4-6-11-20(18)23/h3-13,23,25H,2,14-16,29H2,1H3,(H,31,32)
InChIKeyKYPSLSWJOAJNJK-UHFFFAOYSA-N
XLogP4.25
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R)-2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-dihydroindene-2-carboxylic acid
CID 86307557
cis-(1R,2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)cyclopropane-1-carboxylic acid
CID 86307384
2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid
CID 141048186
1-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57366128
(3S)-3-(2-ethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667821
(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-(4-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170883088
9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957064
(2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid
CID 95567242
9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965944
1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid
CID 69110534

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 69109997) is 2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is CCOc1cccc2c1CCC(N)(C(=O)O)C2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is KYPSLSWJOAJNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-2-33-24-13-7-12-22-21(24)14-15-28(29,27(31)32)25(22)26(30)34-16-23-19-10-5-3-8-17(19)18-9-4-6-11-20(18)23/h3-13,23,25H,2,14-16,29H2,1H3,(H,31,32).
What are the key properties of 2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 69109997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).