2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

C12H22N4O6S — CID 18491040

IUPAC2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
SMILESCC(NC(=O)C(NC(=O)CN)C(C)O)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C12H22N4O6S/c1-5(10(19)15-7(4-23)12(21)22)14-11(20)9(6(2)17)16-8(18)3-13/h5-7,9,17,23H,3-4,13H2,1-2H3,(H,14,20)(H,15,19)(H,16,18)(H,21,22)
InChIKeyFVHQLIBNPHYUCT-UHFFFAOYSA-N
MW350.40 g/mol
LogP-3.19
Rot. Bonds9

About 2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid

2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (PubChem CID 18491040) has the molecular formula C12H22N4O6S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
PubChem CID18491040
Molecular FormulaC12H22N4O6S
Molecular Weight350.40 g/mol
Exact Mass350.13
IUPAC Name2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
SMILESCC(NC(=O)C(NC(=O)CN)C(C)O)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C12H22N4O6S/c1-5(10(19)15-7(4-23)12(21)22)14-11(20)9(6(2)17)16-8(18)3-13/h5-7,9,17,23H,3-4,13H2,1-2H3,(H,14,20)(H,15,19)(H,16,18)(H,21,22)
InChIKeyFVHQLIBNPHYUCT-UHFFFAOYSA-N
XLogP-3.19
TPSA170.85 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.40
LogP ≤ 5-3.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid (CID 18491040) is 2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is CC(NC(=O)C(NC(=O)CN)C(C)O)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?
The InChIKey is FVHQLIBNPHYUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O6S/c1-5(10(19)15-7(4-23)12(21)22)14-11(20)9(6(2)17)16-8(18)3-13/h5-7,9,17,23H,3-4,13H2,1-2H3,(H,14,20)(H,15,19)(H,16,18)(H,21,22).
What are the key properties of 2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid?
2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 350.40 g/mol, XLogP of -3.19, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18491040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).