(2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid

C21H18N4O6 — CID 141010764

IUPAC(2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid
SMILESO=C(/N=C(\C(=O)O)N(C(=O)OCc1ccccc1)n1cccn1)OCc1ccccc1
InChIInChI=1S/C21H18N4O6/c26-19(27)18(23-20(28)30-14-16-8-3-1-4-9-16)25(24-13-7-12-22-24)21(29)31-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,26,27)/b23-18+
InChIKeyMWUXCMUHRUCYPA-PTGBLXJZSA-N
MW422.40 g/mol
LogP2.98
Rot. Bonds5

About (2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid

(2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid (PubChem CID 141010764) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is (2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid.

Molecular Properties

Compound Name(2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid
PubChem CID141010764
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC Name(2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid
SMILESO=C(/N=C(\C(=O)O)N(C(=O)OCc1ccccc1)n1cccn1)OCc1ccccc1
InChIInChI=1S/C21H18N4O6/c26-19(27)18(23-20(28)30-14-16-8-3-1-4-9-16)25(24-13-7-12-22-24)21(29)31-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,26,27)/b23-18+
InChIKeyMWUXCMUHRUCYPA-PTGBLXJZSA-N
XLogP2.98
TPSA123.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (NE)-N-(1-pyrazol-1-ylethylidene)carbamate
CID 58449600
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate
CID 58617308
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
CID 53475369
benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11080710
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
benzyl N-(aminomethylidene)carbamate
CID 54386211
benzyl N-amino-N-phenylcarbamate
CID 54267520
3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid
CID 91114768

Frequently Asked Questions

What is the IUPAC name of (2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid?
The IUPAC name of (2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid (CID 141010764) is (2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid.
What is the SMILES notation for (2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid?
The canonical SMILES for (2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid is O=C(/N=C(\C(=O)O)N(C(=O)OCc1ccccc1)n1cccn1)OCc1ccccc1.
What is the InChIKey of (2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid?
The InChIKey is MWUXCMUHRUCYPA-PTGBLXJZSA-N. The full InChI is InChI=1S/C21H18N4O6/c26-19(27)18(23-20(28)30-14-16-8-3-1-4-9-16)25(24-13-7-12-22-24)21(29)31-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,26,27)/b23-18+.
What are the key properties of (2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid?
(2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid has a molecular weight of 422.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-phenylmethoxycarbonylimino-2-[phenylmethoxycarbonyl(pyrazol-1-yl)amino]acetic acid is sourced from PubChem (CID 141010764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).