2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid

C12H22N2O5S — CID 175113876

IUPAC2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid
SMILESCSCCC(N)C(=O)N(C(=O)CC(C)O)C(C)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-7(15)6-10(16)14(8(2)12(18)19)11(17)9(13)4-5-20-3/h7-9,15H,4-6,13H2,1-3H3,(H,18,19)
InChIKeyQCLIATCODMLCIY-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.33
Rot. Bonds8

About 2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid

2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid (PubChem CID 175113876) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid
PubChem CID175113876
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid
SMILESCSCCC(N)C(=O)N(C(=O)CC(C)O)C(C)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-7(15)6-10(16)14(8(2)12(18)19)11(17)9(13)4-5-20-3/h7-9,15H,4-6,13H2,1-3H3,(H,18,19)
InChIKeyQCLIATCODMLCIY-UHFFFAOYSA-N
XLogP-0.33
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-N-(2-hydroxypropyl)-N-methyl-4-methylsulfanylbutanamide
CID 104908350
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2R)-2-amino-N-methyl-N-(2-methylbutan-2-yl)-4-methylsulfanylbutanamide
CID 104908509
(2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide
CID 122236767
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
CID 173007920
CID 173007920
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid?
The IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid (CID 175113876) is 2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid is CSCCC(N)C(=O)N(C(=O)CC(C)O)C(C)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid?
The InChIKey is QCLIATCODMLCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-7(15)6-10(16)14(8(2)12(18)19)11(17)9(13)4-5-20-3/h7-9,15H,4-6,13H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid?
2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid has a molecular weight of 306.38 g/mol, XLogP of -0.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylsulfanylbutanoyl)-(3-hydroxybutanoyl)amino]propanoic acid is sourced from PubChem (CID 175113876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).