5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid

C27H31NO8S — CID 54048390

IUPAC5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid
SMILESCC(CSCC(=O)O)C(=O)NC(CC(=O)O)C(=O)COC(=O)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO8S/c1-18(16-37-17-25(32)33)26(34)28-22(14-24(30)31)23(29)15-36-27(35)21(12-19-8-4-2-5-9-19)13-20-10-6-3-7-11-20/h2-11,18,21-22H,12-17H2,1H3,(H,28,34)(H,30,31)(H,32,33)
InChIKeyLRDZTNRXGBJFRO-UHFFFAOYSA-N
MW529.61 g/mol
LogP2.61
Rot. Bonds16

About 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid

5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid (PubChem CID 54048390) has the molecular formula C27H31NO8S and a molecular weight of 529.61 g/mol. Its IUPAC name is 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid
PubChem CID54048390
Molecular FormulaC27H31NO8S
Molecular Weight529.61 g/mol
Exact Mass529.18
IUPAC Name5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid
SMILESCC(CSCC(=O)O)C(=O)NC(CC(=O)O)C(=O)COC(=O)C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO8S/c1-18(16-37-17-25(32)33)26(34)28-22(14-24(30)31)23(29)15-36-27(35)21(12-19-8-4-2-5-9-19)13-20-10-6-3-7-11-20/h2-11,18,21-22H,12-17H2,1H3,(H,28,34)(H,30,31)(H,32,33)
InChIKeyLRDZTNRXGBJFRO-UHFFFAOYSA-N
XLogP2.61
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid with MolForge

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Related Compounds

5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid
CID 70086229
5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid
CID 70086489
4-[3-[[5-(2-benzyl-3-phenylpropanoyl)oxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-2-methyl-3-oxopropyl]sulfinylbutanoic acid
CID 142641444
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 59954271
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
5-acetyloxy-3-[2-(carbamoylamino)propanoylamino]-4-oxopentanoic acid;naphthalene
CID 67578272
(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 88519225
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18233447

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid (CID 54048390) is 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid is CC(CSCC(=O)O)C(=O)NC(CC(=O)O)C(=O)COC(=O)C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid?
The InChIKey is LRDZTNRXGBJFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO8S/c1-18(16-37-17-25(32)33)26(34)28-22(14-24(30)31)23(29)15-36-27(35)21(12-19-8-4-2-5-9-19)13-20-10-6-3-7-11-20/h2-11,18,21-22H,12-17H2,1H3,(H,28,34)(H,30,31)(H,32,33).
What are the key properties of 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid?
5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid has a molecular weight of 529.61 g/mol, XLogP of 2.61, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 54048390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).