2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid

C22H24N4O6 — CID 57224907

IUPAC2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cccc(NC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C22H24N4O6/c27-19(28)14-23-20(29)17-7-4-8-18(13-17)24-21(30)25-9-11-26(12-10-25)22(31)32-15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,23,29)(H,24,30)(H,27,28)
InChIKeySWBFZCLRLKFUQH-UHFFFAOYSA-N
MW440.46 g/mol
LogP1.99
Rot. Bonds6

About 2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid

2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid (PubChem CID 57224907) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid
PubChem CID57224907
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Name2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cccc(NC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C22H24N4O6/c27-19(28)14-23-20(29)17-7-4-8-18(13-17)24-21(30)25-9-11-26(12-10-25)22(31)32-15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,23,29)(H,24,30)(H,27,28)
InChIKeySWBFZCLRLKFUQH-UHFFFAOYSA-N
XLogP1.99
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-[[2-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]acetyl]amino]benzoyl]amino]propanoic acid
CID 57271056
2-[[3-[(2-carbamimidoyl-4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid
CID 57219956
benzyl 3-oxo-4-[2-oxo-2-[3-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]anilino]ethyl]piperazine-1-carboxylate
CID 54409738
benzyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 20787792
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid
CID 145485903
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]acetate
CID 39908237
2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid
CID 119182068
N-[3-(benzylcarbamoyl)phenyl]-4-[3-(trifluoromethyl)phenoxy]piperidine-1-carboxamide
CID 145485865
4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide
CID 166382022
2-[[3-[(2-hydroxybenzoyl)amino]benzoyl]amino]acetic acid
CID 58944712

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid (CID 57224907) is 2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1cccc(NC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of 2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid?
The InChIKey is SWBFZCLRLKFUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c27-19(28)14-23-20(29)17-7-4-8-18(13-17)24-21(30)25-9-11-26(12-10-25)22(31)32-15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,23,29)(H,24,30)(H,27,28).
What are the key properties of 2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid?
2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid has a molecular weight of 440.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 57224907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).