1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid

C24H27N3O7 — CID 22071928

IUPAC1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid
SMILESO=C(CCC(=O)N1CCNCC1(C(=O)O)C(=O)OCc1ccccc1)NOCc1ccccc1
InChIInChI=1S/C24H27N3O7/c28-20(26-34-16-19-9-5-2-6-10-19)11-12-21(29)27-14-13-25-17-24(27,22(30)31)23(32)33-15-18-7-3-1-4-8-18/h1-10,25H,11-17H2,(H,26,28)(H,30,31)
InChIKeyIKPYKCSALLWITL-UHFFFAOYSA-N
MW469.49 g/mol
LogP1.01
Rot. Bonds10

About 1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid

1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid (PubChem CID 22071928) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is 1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid
PubChem CID22071928
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid
SMILESO=C(CCC(=O)N1CCNCC1(C(=O)O)C(=O)OCc1ccccc1)NOCc1ccccc1
InChIInChI=1S/C24H27N3O7/c28-20(26-34-16-19-9-5-2-6-10-19)11-12-21(29)27-14-13-25-17-24(27,22(30)31)23(32)33-15-18-7-3-1-4-8-18/h1-10,25H,11-17H2,(H,26,28)(H,30,31)
InChIKeyIKPYKCSALLWITL-UHFFFAOYSA-N
XLogP1.01
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 4,7-diazaspiro[2.5]octane-4-carboxylate;hydrochloride
CID 78357894
benzyl 1,2-dihydroxypiperazine-2-carboxylate
CID 141359574
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
2-(1,4-diazepan-1-yl)-N-phenylmethoxyacetamide
CID 64975043
benzyl 3-(2,2-dimethylpiperazin-1-yl)-2-methylpropanoate
CID 106484437
1-O-benzyl 1-O'-tert-butyl 4-[4-oxo-4-(phenylmethoxyamino)butanoyl]piperazin-1-ium-1,1-dicarboxylate
CID 57132458
4-amino-N-phenylmethoxypentanamide
CID 64974762
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 57439168
dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate
CID 151279854
7-amino-N-phenylmethoxyheptanamide
CID 59535540
N-phenylmethoxyhexanamide
CID 60717350

Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The IUPAC name of 1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid (CID 22071928) is 1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid is O=C(CCC(=O)N1CCNCC1(C(=O)O)C(=O)OCc1ccccc1)NOCc1ccccc1.
What is the InChIKey of 1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The InChIKey is IKPYKCSALLWITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7/c28-20(26-34-16-19-9-5-2-6-10-19)11-12-21(29)27-14-13-25-17-24(27,22(30)31)23(32)33-15-18-7-3-1-4-8-18/h1-10,25H,11-17H2,(H,26,28)(H,30,31).
What are the key properties of 1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid has a molecular weight of 469.49 g/mol, XLogP of 1.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-4-(phenylmethoxyamino)butanoyl]-2-phenylmethoxycarbonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 22071928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).