2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene

C30H36N2O4 — CID 143947114

IUPAC2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene
SMILESCc1ccc(C[C@H](NC(=O)[C@H](C)CCc2ccccc2)C(=O)NCC(=O)O)cc1.Cc1ccccc1
InChIInChI=1S/C23H28N2O4.C7H8/c1-16-8-11-19(12-9-16)14-20(23(29)24-15-21(26)27)25-22(28)17(2)10-13-18-6-4-3-5-7-18;1-7-5-3-2-4-6-7/h3-9,11-12,17,20H,10,13-15H2,1-2H3,(H,24,29)(H,25,28)(H,26,27);2-6H,1H3/t17-,20+;/m1./s1
InChIKeyGYBGBDULUHNUFG-XLCHORMMSA-N
MW488.63 g/mol
LogP4.49
Rot. Bonds10

About 2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene

2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene (PubChem CID 143947114) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene.

Molecular Properties

Compound Name2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene
PubChem CID143947114
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene
SMILESCc1ccc(C[C@H](NC(=O)[C@H](C)CCc2ccccc2)C(=O)NCC(=O)O)cc1.Cc1ccccc1
InChIInChI=1S/C23H28N2O4.C7H8/c1-16-8-11-19(12-9-16)14-20(23(29)24-15-21(26)27)25-22(28)17(2)10-13-18-6-4-3-5-7-18;1-7-5-3-2-4-6-7/h3-9,11-12,17,20H,10,13-15H2,1-2H3,(H,24,29)(H,25,28)(H,26,27);2-6H,1H3/t17-,20+;/m1./s1
InChIKeyGYBGBDULUHNUFG-XLCHORMMSA-N
XLogP4.49
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene with MolForge

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Related Compounds

2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
3-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18237804
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463169
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18299804
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18237942
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18238796
2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid
CID 54174764
2-[[(2R)-2-[[(2S)-3-(2,4-dichlorophenyl)-2-[[(2R)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 143947617
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18299744
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene?
The IUPAC name of 2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene (CID 143947114) is 2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene.
What is the SMILES notation for 2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene?
The canonical SMILES for 2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene is Cc1ccc(C[C@H](NC(=O)[C@H](C)CCc2ccccc2)C(=O)NCC(=O)O)cc1.Cc1ccccc1.
What is the InChIKey of 2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene?
The InChIKey is GYBGBDULUHNUFG-XLCHORMMSA-N. The full InChI is InChI=1S/C23H28N2O4.C7H8/c1-16-8-11-19(12-9-16)14-20(23(29)24-15-21(26)27)25-22(28)17(2)10-13-18-6-4-3-5-7-18;1-7-5-3-2-4-6-7/h3-9,11-12,17,20H,10,13-15H2,1-2H3,(H,24,29)(H,25,28)(H,26,27);2-6H,1H3/t17-,20+;/m1./s1.
What are the key properties of 2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene?
2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene has a molecular weight of 488.63 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene is sourced from PubChem (CID 143947114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).