propan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate

C25H33N3O4 — CID 46637785

IUPACpropan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)NC(=O)c2ccc(CNC(=O)NC(C)C)cc2)cc1
InChIInChI=1S/C25H33N3O4/c1-16(2)27-25(31)26-15-19-8-12-21(13-9-19)24(30)28-22(14-23(29)32-17(3)4)20-10-6-18(5)7-11-20/h6-13,16-17,22H,14-15H2,1-5H3,(H,28,30)(H2,26,27,31)
InChIKeyXVBALUBSKJHDAB-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.02
Rot. Bonds9

About propan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate

propan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate (PubChem CID 46637785) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is propan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate
PubChem CID46637785
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Namepropan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)NC(=O)c2ccc(CNC(=O)NC(C)C)cc2)cc1
InChIInChI=1S/C25H33N3O4/c1-16(2)27-25(31)26-15-19-8-12-21(13-9-19)24(30)28-22(14-23(29)32-17(3)4)20-10-6-18(5)7-11-20/h6-13,16-17,22H,14-15H2,1-5H3,(H,28,30)(H2,26,27,31)
InChIKeyXVBALUBSKJHDAB-UHFFFAOYSA-N
XLogP4.02
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl 3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-3-(4-methylphenyl)propanoate
CID 55678292
propan-2-yl (3R)-3-[(3-fluoro-4-methoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 26974136
N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47116390
propan-2-yl 3-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-3-(4-methylphenyl)propanoate
CID 46657344
N-methoxy-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 33101638
ethyl (3S)-3-[(4-ethoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7045180
propan-2-yl 3-(4-methylphenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoate
CID 55440083
N-ethyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9207204
propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate
CID 46690699
propan-2-yl 3-(4-methylphenyl)-3-[[5-(methylsulfamoyl)furan-2-carbonyl]amino]propanoate
CID 46429434
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
propan-2-yl (3S)-3-(4-methylphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoate
CID 26069709

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate (CID 46637785) is propan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate is Cc1ccc(C(CC(=O)OC(C)C)NC(=O)c2ccc(CNC(=O)NC(C)C)cc2)cc1.
What is the InChIKey of propan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate?
The InChIKey is XVBALUBSKJHDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-16(2)27-25(31)26-15-19-8-12-21(13-9-19)24(30)28-22(14-23(29)32-17(3)4)20-10-6-18(5)7-11-20/h6-13,16-17,22H,14-15H2,1-5H3,(H,28,30)(H2,26,27,31).
What are the key properties of propan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate?
propan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate has a molecular weight of 439.56 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(4-methylphenyl)-3-[[4-[(propan-2-ylcarbamoylamino)methyl]benzoyl]amino]propanoate is sourced from PubChem (CID 46637785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).