(4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid

C18H24N2O5 — CID 162172413

IUPAC(4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid
SMILESCc1ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)CCC(N)=O)cc1
InChIInChI=1S/C18H24N2O5/c1-12-2-4-13(5-3-12)6-10-17(23)20-14(7-11-18(24)25)15(21)8-9-16(19)22/h2-5,14H,6-11H2,1H3,(H2,19,22)(H,20,23)(H,24,25)/t14-/m0/s1
InChIKeyIKKNSHDODZHFGM-AWEZNQCLSA-N
MW348.40 g/mol
LogP1.11
Rot. Bonds11

About (4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid

(4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid (PubChem CID 162172413) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid.

Molecular Properties

Compound Name(4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid
PubChem CID162172413
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid
SMILESCc1ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)CCC(N)=O)cc1
InChIInChI=1S/C18H24N2O5/c1-12-2-4-13(5-3-12)6-10-17(23)20-14(7-11-18(24)25)15(21)8-9-16(19)22/h2-5,14H,6-11H2,1H3,(H2,19,22)(H,20,23)(H,24,25)/t14-/m0/s1
InChIKeyIKKNSHDODZHFGM-AWEZNQCLSA-N
XLogP1.11
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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)-8-amino-4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoylamino]-5,8-dioxooctanoic acid;propanoic acid
CID 158626344
4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 43357198
(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 107821277
(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
(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid
CID 147394254
(2R)-4-hydroxy-2-[3-(4-methylphenyl)propanoylamino]butanoic acid
CID 107823303
5-[(2-amino-2-oxoethyl)amino]-4-[3-(4-ethylphenyl)propanoylamino]-5-oxopentanoic acid
CID 123334302
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid?
The IUPAC name of (4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid (CID 162172413) is (4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid.
What is the SMILES notation for (4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid?
The canonical SMILES for (4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid is Cc1ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)CCC(N)=O)cc1.
What is the InChIKey of (4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid?
The InChIKey is IKKNSHDODZHFGM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-12-2-4-13(5-3-12)6-10-17(23)20-14(7-11-18(24)25)15(21)8-9-16(19)22/h2-5,14H,6-11H2,1H3,(H2,19,22)(H,20,23)(H,24,25)/t14-/m0/s1.
What are the key properties of (4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid?
(4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid has a molecular weight of 348.40 g/mol, XLogP of 1.11, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid is sourced from PubChem (CID 162172413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).