3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid

C17H24N2O4 — CID 119219112

IUPAC3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)CCCC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C17H24N2O4/c1-12(17(22)23)16(13-8-5-4-6-9-13)18-14(20)10-7-11-15(21)19(2)3/h4-6,8-9,12,16H,7,10-11H2,1-3H3,(H,18,20)(H,22,23)
InChIKeySYIFWODXAAHJML-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.82
Rot. Bonds8

About 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid

3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 119219112) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid
PubChem CID119219112
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)CCCC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C17H24N2O4/c1-12(17(22)23)16(13-8-5-4-6-9-13)18-14(20)10-7-11-15(21)19(2)3/h4-6,8-9,12,16H,7,10-11H2,1-3H3,(H,18,20)(H,22,23)
InChIKeySYIFWODXAAHJML-UHFFFAOYSA-N
XLogP1.82
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid
CID 119218621
3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 119219119
2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119218736
3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119219157
3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218976
3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 120522194
3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218761
N-(2-amino-2-phenylethyl)-N',N'-dimethylpentanediamide;hydrochloride
CID 119527853
3-[3-(4-methoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218911
N,N-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanamide
CID 63868541
3-[[2-(2-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 75513395
(2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 99849385

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid (CID 119219112) is 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid is CC(C(=O)O)C(NC(=O)CCCC(=O)N(C)C)c1ccccc1.
What is the InChIKey of 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is SYIFWODXAAHJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12(17(22)23)16(13-8-5-4-6-9-13)18-14(20)10-7-11-15(21)19(2)3/h4-6,8-9,12,16H,7,10-11H2,1-3H3,(H,18,20)(H,22,23).
What are the key properties of 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid?
3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 320.39 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 119219112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).