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

C15H28N4O7S — CID 19940609

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CNC(=O)C(NC(=O)C(N)C(C)O)C(C)O)C(=O)O
InChIInChI=1S/C15H28N4O7S/c1-7(20)11(16)13(23)19-12(8(2)21)14(24)17-6-10(22)18-9(15(25)26)4-5-27-3/h7-9,11-12,20-21H,4-6,16H2,1-3H3,(H,17,24)(H,18,22)(H,19,23)(H,25,26)
InChIKeyMGUUEDAJJVAKNN-UHFFFAOYSA-N
MW408.48 g/mol
LogP-3.00
Rot. Bonds12

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 19940609) has the molecular formula C15H28N4O7S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID19940609
Molecular FormulaC15H28N4O7S
Molecular Weight408.48 g/mol
Exact Mass408.17
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CNC(=O)C(NC(=O)C(N)C(C)O)C(C)O)C(=O)O
InChIInChI=1S/C15H28N4O7S/c1-7(20)11(16)13(23)19-12(8(2)21)14(24)17-6-10(22)18-9(15(25)26)4-5-27-3/h7-9,11-12,20-21H,4-6,16H2,1-3H3,(H,17,24)(H,18,22)(H,19,23)(H,25,26)
InChIKeyMGUUEDAJJVAKNN-UHFFFAOYSA-N
XLogP-3.00
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 5-3.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18297948
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18300884
2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 71337575
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18748284
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18747984
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]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18750031
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18240275
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 19940703
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19940649
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18236306
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 19940702

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 19940609) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CNC(=O)C(NC(=O)C(N)C(C)O)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MGUUEDAJJVAKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O7S/c1-7(20)11(16)13(23)19-12(8(2)21)14(24)17-6-10(22)18-9(15(25)26)4-5-27-3/h7-9,11-12,20-21H,4-6,16H2,1-3H3,(H,17,24)(H,18,22)(H,19,23)(H,25,26).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 408.48 g/mol, XLogP of -3.00, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 19940609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).