4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid

C24H29N3O6 — CID 165498809

IUPAC4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)c(NC(=O)OCc3ccccc3)c2)CC1
InChIInChI=1S/C24H29N3O6/c1-24(2,3)33-23(31)27-13-11-26(12-14-27)18-9-10-19(21(28)29)20(15-18)25-22(30)32-16-17-7-5-4-6-8-17/h4-10,15H,11-14,16H2,1-3H3,(H,25,30)(H,28,29)
InChIKeyLGRCWJUSDJNTBY-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.19
Rot. Bonds5

About 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid

4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid (PubChem CID 165498809) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
PubChem CID165498809
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)c(NC(=O)OCc3ccccc3)c2)CC1
InChIInChI=1S/C24H29N3O6/c1-24(2,3)33-23(31)27-13-11-26(12-14-27)18-9-10-19(21(28)29)20(15-18)25-22(30)32-16-17-7-5-4-6-8-17/h4-10,15H,11-14,16H2,1-3H3,(H,25,30)(H,28,29)
InChIKeyLGRCWJUSDJNTBY-UHFFFAOYSA-N
XLogP4.19
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid with MolForge

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Related Compounds

2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
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
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate
CID 130303002
tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate
CID 155669793
benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate
CID 172508951
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid
CID 143958593
benzyl N-(5-morpholin-4-yl-2-pyrrolidin-1-ylphenyl)carbamate
CID 110400424
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid (CID 165498809) is 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)O)c(NC(=O)OCc3ccccc3)c2)CC1.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid?
The InChIKey is LGRCWJUSDJNTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-24(2,3)33-23(31)27-13-11-26(12-14-27)18-9-10-19(21(28)29)20(15-18)25-22(30)32-16-17-7-5-4-6-8-17/h4-10,15H,11-14,16H2,1-3H3,(H,25,30)(H,28,29).
What are the key properties of 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid?
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid has a molecular weight of 455.51 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 165498809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).