methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate

C20H21N3O5 — CID 17175464

IUPACmethyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)c1
InChIInChI=1S/C20H21N3O5/c1-12(2)17(24)21-16-9-7-13(8-10-16)18(25)22-23-19(26)14-5-4-6-15(11-14)20(27)28-3/h4-12H,1-3H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyRSBZRPYUJFBYJZ-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.14
Rot. Bonds5

About methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate

methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate (PubChem CID 17175464) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate
PubChem CID17175464
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Namemethyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)c1
InChIInChI=1S/C20H21N3O5/c1-12(2)17(24)21-16-9-7-13(8-10-16)18(25)22-23-19(26)14-5-4-6-15(11-14)20(27)28-3/h4-12H,1-3H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyRSBZRPYUJFBYJZ-UHFFFAOYSA-N
XLogP2.14
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate
CID 17175396
N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4940345
methyl 3-(benzamidocarbamoyl)benzoate
CID 17175438
methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178749
methyl 4-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamoyl]benzoate
CID 17178369
(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid
CID 126382970
methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145
N-[4-[[(4-tert-butylbenzoyl)amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4925295
methyl 3-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 17175176
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
methyl 3-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]benzoate
CID 17194141
[2-[(E)-3-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate
CID 126043862

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate (CID 17175464) is methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)c1.
What is the InChIKey of methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate?
The InChIKey is RSBZRPYUJFBYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12(2)17(24)21-16-9-7-13(8-10-16)18(25)22-23-19(26)14-5-4-6-15(11-14)20(27)28-3/h4-12H,1-3H3,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate?
methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate has a molecular weight of 383.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamoyl]benzoate is sourced from PubChem (CID 17175464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).