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

C21H40N4O6S — CID 19997737

IUPAC2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C21H40N4O6S/c1-11(2)9-15(23-18(27)14(22)7-8-32-6)19(28)24-16(10-12(3)4)20(29)25-17(13(5)26)21(30)31/h11-17,26H,7-10,22H2,1-6H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31)
InChIKeyAJYQKNRQDZQNFR-UHFFFAOYSA-N
MW476.64 g/mol
LogP0.08
Rot. Bonds15

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

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 19997737) has the molecular formula C21H40N4O6S and a molecular weight of 476.64 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
PubChem CID19997737
Molecular FormulaC21H40N4O6S
Molecular Weight476.64 g/mol
Exact Mass476.27
IUPAC Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C21H40N4O6S/c1-11(2)9-15(23-18(27)14(22)7-8-32-6)19(28)24-16(10-12(3)4)20(29)25-17(13(5)26)21(30)31/h11-17,26H,7-10,22H2,1-6H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31)
InChIKeyAJYQKNRQDZQNFR-UHFFFAOYSA-N
XLogP0.08
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 50.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696848
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18222200
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 19997855
(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
CID 71471770
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456990
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300944
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[4-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18312354
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18222786
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18312567
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 19997697
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18222872
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697640

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (CID 19997737) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is AJYQKNRQDZQNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O6S/c1-11(2)9-15(23-18(27)14(22)7-8-32-6)19(28)24-16(10-12(3)4)20(29)25-17(13(5)26)21(30)31/h11-17,26H,7-10,22H2,1-6H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 476.64 g/mol, XLogP of 0.08, 15 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-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 19997737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).