2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid

C13H25N3O5S — CID 18232510

IUPAC2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CO)NC(=O)C(N)C(C)C)C(=O)O
InChIInChI=1S/C13H25N3O5S/c1-7(2)10(14)12(19)16-9(6-17)11(18)15-8(13(20)21)4-5-22-3/h7-10,17H,4-6,14H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)
InChIKeyDLLRRUDLMSJTMB-UHFFFAOYSA-N
MW335.43 g/mol
LogP-1.23
Rot. Bonds10

About 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18232510) has the molecular formula C13H25N3O5S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18232510
Molecular FormulaC13H25N3O5S
Molecular Weight335.43 g/mol
Exact Mass335.15
IUPAC Name2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CO)NC(=O)C(N)C(C)C)C(=O)O
InChIInChI=1S/C13H25N3O5S/c1-7(2)10(14)12(19)16-9(6-17)11(18)15-8(13(20)21)4-5-22-3/h7-10,17H,4-6,14H2,1-3H3,(H,15,18)(H,16,19)(H,20,21)
InChIKeyDLLRRUDLMSJTMB-UHFFFAOYSA-N
XLogP-1.23
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 5-1.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73351643
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18221892
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18750202
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18746207
3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18219658
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18743492
2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18218474
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 19999530
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19999730
3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18311751
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18294120
5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18297642

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18232510) is 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CO)NC(=O)C(N)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DLLRRUDLMSJTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5S/c1-7(2)10(14)12(19)16-9(6-17)11(18)15-8(13(20)21)4-5-22-3/h7-10,17H,4-6,14H2,1-3H3,(H,15,18)(H,16,19)(H,20,21).
What are the key properties of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 335.43 g/mol, XLogP of -1.23, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18232510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).