2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C15H28N4O6S — CID 18746843

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CNC(=O)C(CS)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C15H28N4O6S/c1-7(2)4-9(15(24)25)18-11(21)5-17-13(22)10(6-26)19-14(23)12(16)8(3)20/h7-10,12,20,26H,4-6,16H2,1-3H3,(H,17,22)(H,18,21)(H,19,23)(H,24,25)
InChIKeyBSXHJGYMTJDYGF-UHFFFAOYSA-N
MW392.48 g/mol
LogP-2.16
Rot. Bonds11

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 18746843) has the molecular formula C15H28N4O6S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID18746843
Molecular FormulaC15H28N4O6S
Molecular Weight392.48 g/mol
Exact Mass392.17
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CNC(=O)C(CS)NC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C15H28N4O6S/c1-7(2)4-9(15(24)25)18-11(21)5-17-13(22)10(6-26)19-14(23)12(16)8(3)20/h7-10,12,20,26H,4-6,16H2,1-3H3,(H,17,22)(H,18,21)(H,19,23)(H,24,25)
InChIKeyBSXHJGYMTJDYGF-UHFFFAOYSA-N
XLogP-2.16
TPSA170.85 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 5-2.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18295545
(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 10170973
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 22706558
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18747003
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18750031
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18224375
(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 71417658
2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid
CID 18218245
(2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 175756908
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18747936
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18747183
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18234318

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 18746843) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CNC(=O)C(CS)NC(=O)C(N)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is BSXHJGYMTJDYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O6S/c1-7(2)4-9(15(24)25)18-11(21)5-17-13(22)10(6-26)19-14(23)12(16)8(3)20/h7-10,12,20,26H,4-6,16H2,1-3H3,(H,17,22)(H,18,21)(H,19,23)(H,24,25).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 392.48 g/mol, XLogP of -2.16, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18746843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).