2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid

C17H32N4O6S — CID 18744881

IUPAC2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C17H32N4O6S/c1-5-9(4)13(16(25)19-11(7-28)17(26)27)21-15(24)12(8(2)3)20-14(23)10(18)6-22/h8-13,22,28H,5-7,18H2,1-4H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27)
InChIKeyOBOJEKJREYAUFB-UHFFFAOYSA-N
MW420.53 g/mol
LogP-1.52
Rot. Bonds12

About 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18744881) has the molecular formula C17H32N4O6S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID18744881
Molecular FormulaC17H32N4O6S
Molecular Weight420.53 g/mol
Exact Mass420.20
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C17H32N4O6S/c1-5-9(4)13(16(25)19-11(7-28)17(26)27)21-15(24)12(8(2)3)20-14(23)10(18)6-22/h8-13,22,28H,5-7,18H2,1-4H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27)
InChIKeyOBOJEKJREYAUFB-UHFFFAOYSA-N
XLogP-1.52
TPSA170.85 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 5-1.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18744786
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18745001
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18743883
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 145454462
3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250281
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18224161
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18741491
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 19941839
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250492
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18744821
3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250101
(3S)-3-amino-4-[[(2R)-1-[[(2S,3S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 170924111

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 18744881) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is CCC(C)C(NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is OBOJEKJREYAUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O6S/c1-5-9(4)13(16(25)19-11(7-28)17(26)27)21-15(24)12(8(2)3)20-14(23)10(18)6-22/h8-13,22,28H,5-7,18H2,1-4H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 420.53 g/mol, XLogP of -1.52, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18744881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).