propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate

C25H32N2O4 — CID 46690699

IUPACpropan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate
SMILESCC(=O)NC(CC(=O)NC(CC(=O)OC(C)C)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C25H32N2O4/c1-16(2)31-25(30)15-23(21-12-8-18(4)9-13-21)27-24(29)14-22(26-19(5)28)20-10-6-17(3)7-11-20/h6-13,16,22-23H,14-15H2,1-5H3,(H,26,28)(H,27,29)
InChIKeyUOHWLPUUWKSEBP-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.07
Rot. Bonds9

About propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate

propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate (PubChem CID 46690699) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate
PubChem CID46690699
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Namepropan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate
SMILESCC(=O)NC(CC(=O)NC(CC(=O)OC(C)C)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C25H32N2O4/c1-16(2)31-25(30)15-23(21-12-8-18(4)9-13-21)27-24(29)14-22(26-19(5)28)20-10-6-17(3)7-11-20/h6-13,16,22-23H,14-15H2,1-5H3,(H,26,28)(H,27,29)
InChIKeyUOHWLPUUWKSEBP-UHFFFAOYSA-N
XLogP4.07
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzhydryl 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378852
(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 119238260
(3R)-3-acetamido-N-[(1R)-1-cyclopropylethyl]-3-(4-methylphenyl)propanamide
CID 30796495
propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate
CID 24516279
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
(3S)-3-acetamido-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)propanamide
CID 33275005
2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119188374
3-acetamido-N-methyl-3-(4-methylphenyl)-N-(2-methylpropyl)propanamide
CID 134058928
prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 78805084
propan-2-yl 3-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]-3-(4-methylphenyl)propanoate
CID 46657276
3-acetamido-N-(3-aminobutyl)-3-(4-methylphenyl)propanamide
CID 119498760
propan-2-yl (3R)-3-(4-methylphenyl)butanoate
CID 101090137

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate (CID 46690699) is propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate is CC(=O)NC(CC(=O)NC(CC(=O)OC(C)C)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate?
The InChIKey is UOHWLPUUWKSEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-16(2)31-25(30)15-23(21-12-8-18(4)9-13-21)27-24(29)14-22(26-19(5)28)20-10-6-17(3)7-11-20/h6-13,16,22-23H,14-15H2,1-5H3,(H,26,28)(H,27,29).
What are the key properties of propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate?
propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate has a molecular weight of 424.54 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 46690699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).