(4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid

C23H30N4O8 — CID 158626344

IUPAC(4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid
SMILESCCC(=O)O.Cc1nc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)CCC(N)=O)cc2)no1
InChIInChI=1S/C20H24N4O6.C3H6O2/c1-12-22-20(24-30-12)14-5-2-13(3-6-14)4-10-18(27)23-15(7-11-19(28)29)16(25)8-9-17(21)26;1-2-3(4)5/h2-3,5-6,15H,4,7-11H2,1H3,(H2,21,26)(H,23,27)(H,28,29);2H2,1H3,(H,4,5)/t15-;/m0./s1
InChIKeyHYQFMLBTVGDYEQ-RSAXXLAASA-N
MW490.51 g/mol
LogP1.64
Rot. Bonds13

About (4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid

(4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid (PubChem CID 158626344) has the molecular formula C23H30N4O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is (4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid.

Molecular Properties

Compound Name(4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid
PubChem CID158626344
Molecular FormulaC23H30N4O8
Molecular Weight490.51 g/mol
Exact Mass490.21
IUPAC Name(4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid
SMILESCCC(=O)O.Cc1nc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)CCC(N)=O)cc2)no1
InChIInChI=1S/C20H24N4O6.C3H6O2/c1-12-22-20(24-30-12)14-5-2-13(3-6-14)4-10-18(27)23-15(7-11-19(28)29)16(25)8-9-17(21)26;1-2-3(4)5/h2-3,5-6,15H,4,7-11H2,1H3,(H2,21,26)(H,23,27)(H,28,29);2H2,1H3,(H,4,5)/t15-;/m0./s1
InChIKeyHYQFMLBTVGDYEQ-RSAXXLAASA-N
XLogP1.64
TPSA202.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid with MolForge

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Related Compounds

(4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid
CID 162172413
(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 160753422
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
5-amino-2-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 43358715
5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 123811855
(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid
CID 147394254
(5S)-4-oxo-5-[3-[4-(1,3-thiazol-2-yl)phenyl]propanoylamino]heptanamide
CID 159584062
5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid
CID 123334302
N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
CID 143877601
(4S)-8-amino-7-(hydroxymethyl)-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 158027611
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71108952

Frequently Asked Questions

What is the IUPAC name of (4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid?
The IUPAC name of (4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid (CID 158626344) is (4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid.
What is the SMILES notation for (4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid?
The canonical SMILES for (4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid is CCC(=O)O.Cc1nc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)CCC(N)=O)cc2)no1.
What is the InChIKey of (4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid?
The InChIKey is HYQFMLBTVGDYEQ-RSAXXLAASA-N. The full InChI is InChI=1S/C20H24N4O6.C3H6O2/c1-12-22-20(24-30-12)14-5-2-13(3-6-14)4-10-18(27)23-15(7-11-19(28)29)16(25)8-9-17(21)26;1-2-3(4)5/h2-3,5-6,15H,4,7-11H2,1H3,(H2,21,26)(H,23,27)(H,28,29);2H2,1H3,(H,4,5)/t15-;/m0./s1.
What are the key properties of (4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid?
(4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid has a molecular weight of 490.51 g/mol, XLogP of 1.64, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid is sourced from PubChem (CID 158626344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).