2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid

C32H37N3O5 — CID 165478783

IUPAC2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)C(CN(C)Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H37N3O5/c1-4-22(2)35(20-30(36)37)31(38)29(19-34(3)18-23-12-6-5-7-13-23)33-32(39)40-21-28-26-16-10-8-14-24(26)25-15-9-11-17-27(25)28/h5-17,22,28-29H,4,18-21H2,1-3H3,(H,33,39)(H,36,37)
InChIKeyZOVTXBZIOUTVAV-UHFFFAOYSA-N
MW543.66 g/mol
LogP4.74
Rot. Bonds12

About 2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid

2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid (PubChem CID 165478783) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is 2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid
PubChem CID165478783
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Name2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)C(CN(C)Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H37N3O5/c1-4-22(2)35(20-30(36)37)31(38)29(19-34(3)18-23-12-6-5-7-13-23)33-32(39)40-21-28-26-16-10-8-14-24(26)25-15-9-11-17-27(25)28/h5-17,22,28-29H,4,18-21H2,1-3H3,(H,33,39)(H,36,37)
InChIKeyZOVTXBZIOUTVAV-UHFFFAOYSA-N
XLogP4.74
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid 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

trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178198857
cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid
CID 178195722
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate
CID 69351608
9H-fluoren-9-ylmethyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10938917
2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid
CID 164985224
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol
CID 175451264
ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate
CID 155933486
3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 165457398
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-methylsulfonylamino]acetic acid
CID 155235730
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid (CID 165478783) is 2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)C(CN(C)Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid?
The InChIKey is ZOVTXBZIOUTVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-4-22(2)35(20-30(36)37)31(38)29(19-34(3)18-23-12-6-5-7-13-23)33-32(39)40-21-28-26-16-10-8-14-24(26)25-15-9-11-17-27(25)28/h5-17,22,28-29H,4,18-21H2,1-3H3,(H,33,39)(H,36,37).
What are the key properties of 2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid?
2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid has a molecular weight of 543.66 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid is sourced from PubChem (CID 165478783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).