3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid

C35H33N3O6 — CID 10210593

IUPAC3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCOC(=O)N(CCC(=O)NCC(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H33N3O6/c1-44-35(43)38(34-28-13-7-5-11-26(28)27-12-6-8-14-29(27)34)20-19-31(39)36-22-32(40)37-30(21-33(41)42)25-17-15-24(16-18-25)23-9-3-2-4-10-23/h2-18,30,34H,19-22H2,1H3,(H,36,39)(H,37,40)(H,41,42)
InChIKeyBEBOOYXCEIYWAE-UHFFFAOYSA-N
MW591.66 g/mol
LogP5.33
Rot. Bonds11

About 3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid

3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 10210593) has the molecular formula C35H33N3O6 and a molecular weight of 591.66 g/mol. Its IUPAC name is 3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID10210593
Molecular FormulaC35H33N3O6
Molecular Weight591.66 g/mol
Exact Mass591.24
IUPAC Name3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCOC(=O)N(CCC(=O)NCC(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H33N3O6/c1-44-35(43)38(34-28-13-7-5-11-26(28)27-12-6-8-14-29(27)34)20-19-31(39)36-22-32(40)37-30(21-33(41)42)25-17-15-24(16-18-25)23-9-3-2-4-10-23/h2-18,30,34H,19-22H2,1H3,(H,36,39)(H,37,40)(H,41,42)
InChIKeyBEBOOYXCEIYWAE-UHFFFAOYSA-N
XLogP5.33
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid with MolForge

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Related Compounds

3-[2-[2-[2-[2-[9H-fluoren-9-yl(methoxycarbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 67304548
3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10141550
(3R)-3-[9H-fluoren-9-yl(methoxycarbonyl)amino]butanoic acid
CID 70076002
3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10208322
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905
3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10188052
methyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N-(9H-fluoren-9-yl)carbamate;hydrochloride
CID 75492694
3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 157113322
(2R)-6-[9H-fluoren-9-yl(methoxycarbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 126673423
3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]-3-phenylpropanoic acid
CID 119114013
3-[9H-fluoren-9-yl(methoxycarbonyl)amino]-4-phenylbutanoic acid
CID 53394977
methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride
CID 159855902

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 10210593) is 3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid is COC(=O)N(CCC(=O)NCC(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1)C1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is BEBOOYXCEIYWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O6/c1-44-35(43)38(34-28-13-7-5-11-26(28)27-12-6-8-14-29(27)34)20-19-31(39)36-22-32(40)37-30(21-33(41)42)25-17-15-24(16-18-25)23-9-3-2-4-10-23/h2-18,30,34H,19-22H2,1H3,(H,36,39)(H,37,40)(H,41,42).
What are the key properties of 3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 591.66 g/mol, XLogP of 5.33, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 10210593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).