3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid

C25H40N4O5S — CID 123881740

IUPAC3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid
SMILESCSCCC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CNCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C25H40N4O5S/c1-17(2)14-22(29-24(33)21(11-13-35-4)27-18(3)30)25(34)28-20(16-26-12-10-23(31)32)15-19-8-6-5-7-9-19/h5-9,17,20-22,26H,10-16H2,1-4H3,(H,27,30)(H,28,34)(H,29,33)(H,31,32)
InChIKeyVTYGAAYIIBLWNN-UHFFFAOYSA-N
MW508.69 g/mol
LogP1.57
Rot. Bonds17

About 3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid

3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid (PubChem CID 123881740) has the molecular formula C25H40N4O5S and a molecular weight of 508.69 g/mol. Its IUPAC name is 3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid
PubChem CID123881740
Molecular FormulaC25H40N4O5S
Molecular Weight508.69 g/mol
Exact Mass508.27
IUPAC Name3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid
SMILESCSCCC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CNCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C25H40N4O5S/c1-17(2)14-22(29-24(33)21(11-13-35-4)27-18(3)30)25(34)28-20(16-26-12-10-23(31)32)15-19-8-6-5-7-9-19/h5-9,17,20-22,26H,10-16H2,1-4H3,(H,27,30)(H,28,34)(H,29,33)(H,31,32)
InChIKeyVTYGAAYIIBLWNN-UHFFFAOYSA-N
XLogP1.57
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18299403
(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282617
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 10577155
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250766
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 54751673
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
CID 19954228
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 175797425
2-methylpropyl N-[1-[[4-methyl-1-[[1-[(4-methyl-3-oxopentyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 123584607
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 101164813

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid (CID 123881740) is 3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid is CSCCC(NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CNCCC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid?
The InChIKey is VTYGAAYIIBLWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O5S/c1-17(2)14-22(29-24(33)21(11-13-35-4)27-18(3)30)25(34)28-20(16-26-12-10-23(31)32)15-19-8-6-5-7-9-19/h5-9,17,20-22,26H,10-16H2,1-4H3,(H,27,30)(H,28,34)(H,29,33)(H,31,32).
What are the key properties of 3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid?
3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid has a molecular weight of 508.69 g/mol, XLogP of 1.57, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid is sourced from PubChem (CID 123881740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).