3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

C21H24N2O5 — CID 122087895

IUPAC3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)ccc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C21H24N2O5/c1-4-28-20(26)17-12-16(15-8-6-5-7-9-15)10-11-18(17)22-21(27)23(3)13-14(2)19(24)25/h5-12,14H,4,13H2,1-3H3,(H,22,27)(H,24,25)
InChIKeyRCDKMPXSXFHFOB-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.71
Rot. Bonds7

About 3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122087895) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122087895
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)ccc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C21H24N2O5/c1-4-28-20(26)17-12-16(15-8-6-5-7-9-15)10-11-18(17)22-21(27)23(3)13-14(2)19(24)25/h5-12,14H,4,13H2,1-3H3,(H,22,27)(H,24,25)
InChIKeyRCDKMPXSXFHFOB-UHFFFAOYSA-N
XLogP3.71
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-phenyl-2-[[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]benzoate
CID 52503176
3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122093422
3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122092535
3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075662
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
ethyl 2-[[butyl(methyl)carbamoyl]amino]benzoate
CID 108990838
3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122089680
2-methyl-3-[methyl(pyrimidin-2-ylcarbamoyl)amino]propanoic acid
CID 55007752
ethyl 2-ethoxy-4-phenylbenzoate
CID 22494159
3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122079216
2-methyl-3-[methyl-[[2-methyl-5-(1,3-oxazol-2-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122088128
ethyl 4-azulen-2-ylbenzoate
CID 122206706

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122087895) is 3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is CCOC(=O)c1cc(-c2ccccc2)ccc1NC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is RCDKMPXSXFHFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-28-20(26)17-12-16(15-8-6-5-7-9-15)10-11-18(17)22-21(27)23(3)13-14(2)19(24)25/h5-12,14H,4,13H2,1-3H3,(H,22,27)(H,24,25).
What are the key properties of 3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxycarbonyl-4-phenylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122087895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).