5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid

C20H27NO6S — CID 70086489

IUPAC5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid
SMILESCC(=O)OCC(=O)C(CC(=O)O)NC(=O)C(C)CSCCCc1ccccc1
InChIInChI=1S/C20H27NO6S/c1-14(13-28-10-6-9-16-7-4-3-5-8-16)20(26)21-17(11-19(24)25)18(23)12-27-15(2)22/h3-5,7-8,14,17H,6,9-13H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyVSOFQJRCQVWZKC-UHFFFAOYSA-N
MW409.50 g/mol
LogP2.08
Rot. Bonds13

About 5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid

5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid (PubChem CID 70086489) has the molecular formula C20H27NO6S and a molecular weight of 409.50 g/mol. Its IUPAC name is 5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid
PubChem CID70086489
Molecular FormulaC20H27NO6S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Name5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid
SMILESCC(=O)OCC(=O)C(CC(=O)O)NC(=O)C(C)CSCCCc1ccccc1
InChIInChI=1S/C20H27NO6S/c1-14(13-28-10-6-9-16-7-4-3-5-8-16)20(26)21-17(11-19(24)25)18(23)12-27-15(2)22/h3-5,7-8,14,17H,6,9-13H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyVSOFQJRCQVWZKC-UHFFFAOYSA-N
XLogP2.08
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-benzyl-3-phenylpropanoyl)oxy-3-[[3-(carboxymethylsulfanyl)-2-methylpropanoyl]amino]-4-oxopentanoic acid
CID 54048390
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
3-[2-[(2-acetamido-4-phenylbutanoyl)amino]propanoylamino]-5-acetyloxy-4-oxopentanoic acid;naphthalene
CID 70085404
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
5-acetyloxy-3-[2-(carbamoylamino)propanoylamino]-4-oxopentanoic acid;naphthalene
CID 67578272
3-acetamido-5-acetyloxy-4-oxopentanoic acid;naphthalene
CID 70085689
4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid
CID 54566555
5-acetyloxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-oxopentanoic acid
CID 67577563
5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid
CID 70084468
[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854749
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
5-(2-benzyl-3-phenylpropanoyl)oxy-3-[(3-benzylsulfonyl-2-methylpropanoyl)amino]-4-oxopentanoic acid
CID 70086229

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid (CID 70086489) is 5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid is CC(=O)OCC(=O)C(CC(=O)O)NC(=O)C(C)CSCCCc1ccccc1.
What is the InChIKey of 5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid?
The InChIKey is VSOFQJRCQVWZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6S/c1-14(13-28-10-6-9-16-7-4-3-5-8-16)20(26)21-17(11-19(24)25)18(23)12-27-15(2)22/h3-5,7-8,14,17H,6,9-13H2,1-2H3,(H,21,26)(H,24,25).
What are the key properties of 5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid?
5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid has a molecular weight of 409.50 g/mol, XLogP of 2.08, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 70086489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).