3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid

C17H25N3O5 — CID 122086227

IUPAC3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCOc1cc(C(=O)N(C)C)ccc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C17H25N3O5/c1-6-25-14-9-12(15(21)19(3)4)7-8-13(14)18-17(24)20(5)10-11(2)16(22)23/h7-9,11H,6,10H2,1-5H3,(H,18,24)(H,22,23)
InChIKeyCEQUMSSIMYFWPT-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.97
Rot. Bonds7

About 3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122086227) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122086227
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCOc1cc(C(=O)N(C)C)ccc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C17H25N3O5/c1-6-25-14-9-12(15(21)19(3)4)7-8-13(14)18-17(24)20(5)10-11(2)16(22)23/h7-9,11H,6,10H2,1-5H3,(H,18,24)(H,22,23)
InChIKeyCEQUMSSIMYFWPT-UHFFFAOYSA-N
XLogP1.97
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227905
3-[[4-methoxycarbonyl-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122079216
3-[(2-ethoxy-5-nitrophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122092535
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride
CID 119812590
4-(2-aminopentanoylamino)-3-ethoxy-N,N-dimethylbenzamide;hydrochloride
CID 119340157
3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075662
4-[3-[4-(dimethylcarbamoyl)-2-ethoxyanilino]-3-oxopropyl]benzoic acid
CID 120551346
4-ethoxy-N,N-dimethyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzamide
CID 119816573
3-[2-(2-ethoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000462
2-methyl-3-[methyl-[(2-prop-2-ynoxyphenyl)carbamoyl]amino]propanoic acid
CID 122090530
3,4-diethoxy-N,N-dimethylbenzamide
CID 3370911
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122002239

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122086227) is 3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid is CCOc1cc(C(=O)N(C)C)ccc1NC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is CEQUMSSIMYFWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-6-25-14-9-12(15(21)19(3)4)7-8-13(14)18-17(24)20(5)10-11(2)16(22)23/h7-9,11H,6,10H2,1-5H3,(H,18,24)(H,22,23).
What are the key properties of 3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 351.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122086227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).