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

C17H32N4O6S — CID 18745355

IUPAC2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCCC(NC(=O)C(C)NC(=O)C(N)C(C)O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H32N4O6S/c1-8(2)13(17(26)27)21-15(24)11(6-7-28-5)20-14(23)9(3)19-16(25)12(18)10(4)22/h8-13,22H,6-7,18H2,1-5H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27)
InChIKeyGWJHDYZFJGNSTL-UHFFFAOYSA-N
MW420.53 g/mol
LogP-1.34
Rot. Bonds12

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

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 18745355) has the molecular formula C17H32N4O6S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID18745355
Molecular FormulaC17H32N4O6S
Molecular Weight420.53 g/mol
Exact Mass420.20
IUPAC Name2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCCC(NC(=O)C(C)NC(=O)C(N)C(C)O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H32N4O6S/c1-8(2)13(17(26)27)21-15(24)11(6-7-28-5)20-14(23)9(3)19-16(25)12(18)10(4)22/h8-13,22H,6-7,18H2,1-5H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27)
InChIKeyGWJHDYZFJGNSTL-UHFFFAOYSA-N
XLogP-1.34
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 5-1.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 145458151
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18749891
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18750136
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 19941902
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19941984
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18748932
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 19941898
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18224406
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18240381
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18749927
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 22652333
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18224033

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid (CID 18745355) is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid is CSCCC(NC(=O)C(C)NC(=O)C(N)C(C)O)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is GWJHDYZFJGNSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O6S/c1-8(2)13(17(26)27)21-15(24)11(6-7-28-5)20-14(23)9(3)19-16(25)12(18)10(4)22/h8-13,22H,6-7,18H2,1-5H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27).
What are the key properties of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 420.53 g/mol, XLogP of -1.34, 12 rotatable bonds, 6 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]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18745355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).