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

C18H34N4O6S — CID 18748932

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CCSC)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H34N4O6S/c1-6-9(2)14(22-16(25)13(19)11(4)23)17(26)21-12(7-8-29-5)15(24)20-10(3)18(27)28/h9-14,23H,6-8,19H2,1-5H3,(H,20,24)(H,21,26)(H,22,25)(H,27,28)
InChIKeyWOAIZLGZXJQZPL-UHFFFAOYSA-N
MW434.56 g/mol
LogP-0.95
Rot. Bonds13

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid (PubChem CID 18748932) has the molecular formula C18H34N4O6S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
PubChem CID18748932
Molecular FormulaC18H34N4O6S
Molecular Weight434.56 g/mol
Exact Mass434.22
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CCSC)C(=O)NC(C)C(=O)O
InChIInChI=1S/C18H34N4O6S/c1-6-9(2)14(22-16(25)13(19)11(4)23)17(26)21-12(7-8-29-5)15(24)20-10(3)18(27)28/h9-14,23H,6-8,19H2,1-5H3,(H,20,24)(H,21,26)(H,22,25)(H,27,28)
InChIKeyWOAIZLGZXJQZPL-UHFFFAOYSA-N
XLogP-0.95
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 5-0.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid with MolForge

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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]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18750136
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18236394
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19940649
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18748938
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18296394
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18237534
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18298052
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18750080
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18745355
(4S)-5-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 11764251
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18750068

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid (CID 18748932) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid is CCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(CCSC)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?
The InChIKey is WOAIZLGZXJQZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O6S/c1-6-9(2)14(22-16(25)13(19)11(4)23)17(26)21-12(7-8-29-5)15(24)20-10(3)18(27)28/h9-14,23H,6-8,19H2,1-5H3,(H,20,24)(H,21,26)(H,22,25)(H,27,28).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid has a molecular weight of 434.56 g/mol, XLogP of -0.95, 13 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]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 18748932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).