[4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

C29H31N3O5 — CID 67332235

IUPAC[4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
SMILESCN(C)c1ccc(COC(=O)[C@H](CCC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C29H31N3O5/c1-32(2)20-13-11-19(12-14-20)17-36-28(34)26(15-16-27(30)33)31-29(35)37-18-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-14,25-26H,15-18H2,1-2H3,(H2,30,33)(H,31,35)/t26-/m0/s1
InChIKeyZVZZQUWVCSKXBS-SANMLTNESA-N
MW501.58 g/mol
LogP3.97
Rot. Bonds10

About [4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

[4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (PubChem CID 67332235) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
PubChem CID67332235
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name[4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
SMILESCN(C)c1ccc(COC(=O)[C@H](CCC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C29H31N3O5/c1-32(2)20-13-11-19(12-14-20)17-36-28(34)26(15-16-27(30)33)31-29(35)37-18-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-14,25-26H,15-18H2,1-2H3,(H2,30,33)(H,31,35)/t26-/m0/s1
InChIKeyZVZZQUWVCSKXBS-SANMLTNESA-N
XLogP3.97
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze [4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The IUPAC name of [4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (CID 67332235) is [4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.
What is the SMILES notation for [4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The canonical SMILES for [4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is CN(C)c1ccc(COC(=O)[C@H](CCC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The InChIKey is ZVZZQUWVCSKXBS-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N3O5/c1-32(2)20-13-11-19(12-14-20)17-36-28(34)26(15-16-27(30)33)31-29(35)37-18-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-14,25-26H,15-18H2,1-2H3,(H2,30,33)(H,31,35)/t26-/m0/s1.
What are the key properties of [4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
[4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate has a molecular weight of 501.58 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is sourced from PubChem (CID 67332235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).