2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid

C17H22N2O4 — CID 122103283

IUPAC2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)Nc1ccc2c(c1)C(=O)CCCC2)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-11(16(21)22)10-19(2)17(23)18-13-8-7-12-5-3-4-6-15(20)14(12)9-13/h7-9,11H,3-6,10H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyFGSOQWDGIJYIIJ-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.78
Rot. Bonds4

About 2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid (PubChem CID 122103283) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid
PubChem CID122103283
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)Nc1ccc2c(c1)C(=O)CCCC2)C(=O)O
InChIInChI=1S/C17H22N2O4/c1-11(16(21)22)10-19(2)17(23)18-13-8-7-12-5-3-4-6-15(20)14(12)9-13/h7-9,11H,3-6,10H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyFGSOQWDGIJYIIJ-UHFFFAOYSA-N
XLogP2.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114257758
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933
3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 65451129
3-[[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122076235
2-(methylamino)-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetamide
CID 119781803
2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid
CID 122074743
1-cyclopropyl-1-(2-hydroxyethyl)-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)urea
CID 111840828
1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)urea
CID 167837140
2-amino-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetamide;hydrochloride
CID 119322556
1-(2-cyclopropyl-2-hydroxyethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea
CID 111859076
4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid
CID 122086252
2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(methyl)amino]propanoic acid
CID 62638284

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid (CID 122103283) is 2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid is CC(CN(C)C(=O)Nc1ccc2c(c1)C(=O)CCCC2)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid?
The InChIKey is FGSOQWDGIJYIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(16(21)22)10-19(2)17(23)18-13-8-7-12-5-3-4-6-15(20)14(12)9-13/h7-9,11H,3-6,10H2,1-2H3,(H,18,23)(H,21,22).
What are the key properties of 2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122103283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).