9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate

C33H48N2O3 — CID 68795383

IUPAC9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate
SMILESCCCCCCCCCCCCNC(=O)[C@@](N)(CC(C)C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H48N2O3/c1-4-5-6-7-8-9-10-11-12-17-22-35-31(36)33(34,23-25(2)3)32(37)38-24-30-28-20-15-13-18-26(28)27-19-14-16-21-29(27)30/h13-16,18-21,25,30H,4-12,17,22-24,34H2,1-3H3,(H,35,36)/t33-/m0/s1
InChIKeyOYETYFCUZOYBOL-XIFFEERXSA-N
MW520.76 g/mol
LogP7.12
Rot. Bonds17

About 9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate

9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate (PubChem CID 68795383) has the molecular formula C33H48N2O3 and a molecular weight of 520.76 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate
PubChem CID68795383
Molecular FormulaC33H48N2O3
Molecular Weight520.76 g/mol
Exact Mass520.37
IUPAC Name9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate
SMILESCCCCCCCCCCCCNC(=O)[C@@](N)(CC(C)C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H48N2O3/c1-4-5-6-7-8-9-10-11-12-17-22-35-31(36)33(34,23-25(2)3)32(37)38-24-30-28-20-15-13-18-26(28)27-19-14-16-21-29(27)30/h13-16,18-21,25,30H,4-12,17,22-24,34H2,1-3H3,(H,35,36)/t33-/m0/s1
InChIKeyOYETYFCUZOYBOL-XIFFEERXSA-N
XLogP7.12
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
CID 102097431
9H-fluoren-9-ylmethyl N-[2-(octadecylamino)-2-oxoethyl]carbamate
CID 102308355
octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 172553228
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 149436991
9H-fluoren-9-ylmethyl N-heptan-2-ylcarbamate
CID 118461270
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467
[4-(dodecylcarbamoyl)-9H-fluoren-9-yl]methyl sulfo carbonate
CID 102062034
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
9H-fluoren-9-ylmethyl (2S)-2-amino-2-(hydroxymethyl)-3-methylbutanoate
CID 175476365
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate (CID 68795383) is 9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate is CCCCCCCCCCCCNC(=O)[C@@](N)(CC(C)C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate?
The InChIKey is OYETYFCUZOYBOL-XIFFEERXSA-N. The full InChI is InChI=1S/C33H48N2O3/c1-4-5-6-7-8-9-10-11-12-17-22-35-31(36)33(34,23-25(2)3)32(37)38-24-30-28-20-15-13-18-26(28)27-19-14-16-21-29(27)30/h13-16,18-21,25,30H,4-12,17,22-24,34H2,1-3H3,(H,35,36)/t33-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate?
9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate has a molecular weight of 520.76 g/mol, XLogP of 7.12, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S)-2-amino-2-(dodecylcarbamoyl)-4-methylpentanoate is sourced from PubChem (CID 68795383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).