2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid

C25H31N3O5 — CID 67654658

IUPAC2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(NC(=O)c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C25H31N3O5/c1-17(23(30)31)18-7-5-9-20(15-18)26-22(29)19-8-6-10-21(16-19)27-11-13-28(14-12-27)24(32)33-25(2,3)4/h5-10,15-17H,11-14H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyHQQUWBDEYVSIAF-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.18
Rot. Bonds5

About 2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid

2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid (PubChem CID 67654658) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid
PubChem CID67654658
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(NC(=O)c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C25H31N3O5/c1-17(23(30)31)18-7-5-9-20(15-18)26-22(29)19-8-6-10-21(16-19)27-11-13-28(14-12-27)24(32)33-25(2,3)4/h5-10,15-17H,11-14H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyHQQUWBDEYVSIAF-UHFFFAOYSA-N
XLogP4.18
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 68926210
tert-butyl 4-[3-[[(1R)-1-[4-[(4-fluorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]phenyl]ethyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 177196916
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(3-isocyanophenyl)piperazine-1-carboxylate
CID 20785690
tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69450157
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl (2S,5S)-5-[4-[4-[(3-acetamidobenzoyl)amino]phenyl]piperazine-1-carbonyl]-2-methylpiperidine-1-carboxylate
CID 171676270
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid (CID 67654658) is 2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid is CC(C(=O)O)c1cccc(NC(=O)c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1.
What is the InChIKey of 2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid?
The InChIKey is HQQUWBDEYVSIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-17(23(30)31)18-7-5-9-20(15-18)26-22(29)19-8-6-10-21(16-19)27-11-13-28(14-12-27)24(32)33-25(2,3)4/h5-10,15-17H,11-14H2,1-4H3,(H,26,29)(H,30,31).
What are the key properties of 2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid?
2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid has a molecular weight of 453.54 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 67654658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).