methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate

C22H25ClN2O4 — CID 18281701

IUPACmethyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H25ClN2O4/c1-22(2,3)16-8-5-14(6-9-16)20(27)24-12-11-19(26)25-18-13-15(21(28)29-4)7-10-17(18)23/h5-10,13H,11-12H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyRNFGYXNDQBJACO-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.18
Rot. Bonds6

About methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate

methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate (PubChem CID 18281701) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate
PubChem CID18281701
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Namemethyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H25ClN2O4/c1-22(2,3)16-8-5-14(6-9-16)20(27)24-12-11-19(26)25-18-13-15(21(28)29-4)7-10-17(18)23/h5-10,13H,11-12H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyRNFGYXNDQBJACO-UHFFFAOYSA-N
XLogP4.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate with MolForge

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Related Compounds

4-tert-butyl-N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]benzamide
CID 7926606
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate
CID 109037585
methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate
CID 109036221
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate
CID 31891304
methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 60849231
N-[3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
CID 17154442
methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate
CID 109015451
methyl 4-chloro-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 103606710
methyl 4-[3-[(4-chlorobenzoyl)amino]propanoylamino]benzoate
CID 7741241

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate (CID 18281701) is methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate?
The InChIKey is RNFGYXNDQBJACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c1-22(2,3)16-8-5-14(6-9-16)20(27)24-12-11-19(26)25-18-13-15(21(28)29-4)7-10-17(18)23/h5-10,13H,11-12H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate?
methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate has a molecular weight of 416.91 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate is sourced from PubChem (CID 18281701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).