2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid

C29H31NO4 — CID 141048186

IUPAC2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid
SMILESCC(C)C1C=CC=C2C1CCC(N)(C(=O)O)C2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H31NO4/c1-17(2)18-12-7-13-24-23(18)14-15-29(30,28(32)33)26(24)27(31)34-16-25-21-10-5-3-8-19(21)20-9-4-6-11-22(20)25/h3-13,17-18,23,25-26H,14-16,30H2,1-2H3,(H,32,33)
InChIKeyDEIFMMWEPWRPSQ-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.92
Rot. Bonds5

About 2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid

2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid (PubChem CID 141048186) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid
PubChem CID141048186
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid
SMILESCC(C)C1C=CC=C2C1CCC(N)(C(=O)O)C2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H31NO4/c1-17(2)18-12-7-13-24-23(18)14-15-29(30,28(32)33)26(24)27(31)34-16-25-21-10-5-3-8-19(21)20-9-4-6-11-22(20)25/h3-13,17-18,23,25-26H,14-16,30H2,1-2H3,(H,32,33)
InChIKeyDEIFMMWEPWRPSQ-UHFFFAOYSA-N
XLogP4.92
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-5-ethoxy-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 69109997
(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
1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid
CID 69110534
1-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57366128
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663
(2S,4R)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)thiane-4-carboxylic acid
CID 95567242
1-amino-2-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-4-methylidenecyclopentane-1-carboxylic acid
CID 139733921
benzene;9H-fluoren-9-ylmethyl (2S)-2-phenylcyclobutane-1-carboxylate
CID 145368266
4-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 165179277
acetic acid;9H-fluoren-9-ylmethyl 4-aminocyclohexane-1-carboxylate
CID 53444085
3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid
CID 170987167

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid (CID 141048186) is 2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid is CC(C)C1C=CC=C2C1CCC(N)(C(=O)O)C2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is DEIFMMWEPWRPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4/c1-17(2)18-12-7-13-24-23(18)14-15-29(30,28(32)33)26(24)27(31)34-16-25-21-10-5-3-8-19(21)20-9-4-6-11-22(20)25/h3-13,17-18,23,25-26H,14-16,30H2,1-2H3,(H,32,33).
What are the key properties of 2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid?
2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 457.57 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 141048186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).