4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid

C17H22N2O4 — CID 122086252

IUPAC4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C17H22N2O4/c1-17(2,9-8-15(21)22)19-16(23)18-12-7-6-11-4-3-5-14(20)13(11)10-12/h6-7,10H,3-5,8-9H2,1-2H3,(H,21,22)(H2,18,19,23)
InChIKeySXBWPJUTEMRGCB-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.97
Rot. Bonds5

About 4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid

4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid (PubChem CID 122086252) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid
PubChem CID122086252
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C17H22N2O4/c1-17(2,9-8-15(21)22)19-16(23)18-12-7-6-11-4-3-5-14(20)13(11)10-12/h6-7,10H,3-5,8-9H2,1-2H3,(H,21,22)(H2,18,19,23)
InChIKeySXBWPJUTEMRGCB-UHFFFAOYSA-N
XLogP2.97
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoylamino)pentanoic acid
CID 122094608
4-methyl-4-[(1-methyl-2-oxo-3H-indol-5-yl)carbamoylamino]pentanoic acid
CID 122092019
4-[[3-(cyclohexanecarbonylamino)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122086280
4-methyl-4-[(1-methyl-2-oxoquinolin-7-yl)carbamoylamino]pentanoic acid
CID 122091763
4-methyl-4-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-ylcarbamoylamino)pentanoic acid
CID 122074288
2-(methylamino)-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetamide
CID 119781803
4-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122075180
4-methyl-4-[[3-(2-oxoazetidin-1-yl)phenyl]carbamoylamino]pentanoic acid
CID 122092164
2-amino-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetamide;hydrochloride
CID 119322556
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107809515

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid (CID 122086252) is 4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)Nc1ccc2c(c1)C(=O)CCC2.
What is the InChIKey of 4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid?
The InChIKey is SXBWPJUTEMRGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,9-8-15(21)22)19-16(23)18-12-7-6-11-4-3-5-14(20)13(11)10-12/h6-7,10H,3-5,8-9H2,1-2H3,(H,21,22)(H2,18,19,23).
What are the key properties of 4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid?
4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 122086252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).