1-O-[[(3-amino-4-methylbenzoyl)-cyclopropylcarbamoyl]oxymethyl] 3-O-benzyl 2-methylpropanedioate

C24H26N2O7 — CID 68964080

IUPAC1-O-[[(3-amino-4-methylbenzoyl)-cyclopropylcarbamoyl]oxymethyl] 3-O-benzyl 2-methylpropanedioate
SMILESCc1ccc(C(=O)N(C(=O)OCOC(=O)C(C)C(=O)OCc2ccccc2)C2CC2)cc1N
InChIInChI=1S/C24H26N2O7/c1-15-8-9-18(12-20(15)25)21(27)26(19-10-11-19)24(30)33-14-32-23(29)16(2)22(28)31-13-17-6-4-3-5-7-17/h3-9,12,16,19H,10-11,13-14,25H2,1-2H3
InChIKeyIXVNHQIIFIBTRT-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.20
Rot. Bonds8

About 1-O-[[(3-amino-4-methylbenzoyl)-cyclopropylcarbamoyl]oxymethyl] 3-O-benzyl 2-methylpropanedioate

1-O-[[(3-amino-4-methylbenzoyl)-cyclopropylcarbamoyl]oxymethyl] 3-O-benzyl 2-methylpropanedioate (PubChem CID 68964080) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 1-O-[[(3-amino-4-methylbenzoyl)-cyclopropylcarbamoyl]oxymethyl] 3-O-benzyl 2-methylpropanedioate.

Molecular Properties

Compound Name1-O-[[(3-amino-4-methylbenzoyl)-cyclopropylcarbamoyl]oxymethyl] 3-O-benzyl 2-methylpropanedioate
PubChem CID68964080
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name1-O-[[(3-amino-4-methylbenzoyl)-cyclopropylcarbamoyl]oxymethyl] 3-O-benzyl 2-methylpropanedioate
SMILESCc1ccc(C(=O)N(C(=O)OCOC(=O)C(C)C(=O)OCc2ccccc2)C2CC2)cc1N
InChIInChI=1S/C24H26N2O7/c1-15-8-9-18(12-20(15)25)21(27)26(19-10-11-19)24(30)33-14-32-23(29)16(2)22(28)31-13-17-6-4-3-5-7-17/h3-9,12,16,19H,10-11,13-14,25H2,1-2H3
InChIKeyIXVNHQIIFIBTRT-UHFFFAOYSA-N
XLogP3.20
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-cyclopropyl-4-methyl-N-(3-methylbutyl)benzamide
CID 54906107
3-amino-N-benzyl-4-methylbenzamide
CID 12607982
benzyl 3-[cyclopropyl(methyl)amino]-2-methylpropanoate
CID 106484239
benzyl 3-[cyclopropyl(ethyl)amino]-2-methylpropanoate
CID 106484238
2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid
CID 105402000
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
[2-[cyclopropyl(ethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 61488844
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
3-amino-N,4-dimethyl-N-phenylbenzamide
CID 16771335
benzyl 4-[di(propan-2-yl)carbamoyl]benzoate
CID 870695
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(3-amino-4-methylbenzoyl)-cyclopropylcarbamoyl]oxymethyl] 3-O-benzyl 2-methylpropanedioate?
The IUPAC name of 1-O-[[(3-amino-4-methylbenzoyl)-cyclopropylcarbamoyl]oxymethyl] 3-O-benzyl 2-methylpropanedioate (CID 68964080) is 1-O-[[(3-amino-4-methylbenzoyl)-cyclopropylcarbamoyl]oxymethyl] 3-O-benzyl 2-methylpropanedioate.
What is the SMILES notation for 1-O-[[(3-amino-4-methylbenzoyl)-cyclopropylcarbamoyl]oxymethyl] 3-O-benzyl 2-methylpropanedioate?
The canonical SMILES for 1-O-[[(3-amino-4-methylbenzoyl)-cyclopropylcarbamoyl]oxymethyl] 3-O-benzyl 2-methylpropanedioate is Cc1ccc(C(=O)N(C(=O)OCOC(=O)C(C)C(=O)OCc2ccccc2)C2CC2)cc1N.
What is the InChIKey of 1-O-[[(3-amino-4-methylbenzoyl)-cyclopropylcarbamoyl]oxymethyl] 3-O-benzyl 2-methylpropanedioate?
The InChIKey is IXVNHQIIFIBTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-15-8-9-18(12-20(15)25)21(27)26(19-10-11-19)24(30)33-14-32-23(29)16(2)22(28)31-13-17-6-4-3-5-7-17/h3-9,12,16,19H,10-11,13-14,25H2,1-2H3.
What are the key properties of 1-O-[[(3-amino-4-methylbenzoyl)-cyclopropylcarbamoyl]oxymethyl] 3-O-benzyl 2-methylpropanedioate?
1-O-[[(3-amino-4-methylbenzoyl)-cyclopropylcarbamoyl]oxymethyl] 3-O-benzyl 2-methylpropanedioate has a molecular weight of 454.48 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(3-amino-4-methylbenzoyl)-cyclopropylcarbamoyl]oxymethyl] 3-O-benzyl 2-methylpropanedioate is sourced from PubChem (CID 68964080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).