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

C20H38N4O6S — CID 18300582

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(NC(=O)C(CO)NC(=O)C(N)CC(C)C)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C20H38N4O6S/c1-11(2)8-13(21)17(26)24-16(10-25)19(28)22-14(6-7-31-5)18(27)23-15(20(29)30)9-12(3)4/h11-16,25H,6-10,21H2,1-5H3,(H,22,28)(H,23,27)(H,24,26)(H,29,30)
InChIKeyGNFQYABQUHXINR-UHFFFAOYSA-N
MW462.61 g/mol
LogP-0.31
Rot. Bonds15

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18300582) has the molecular formula C20H38N4O6S and a molecular weight of 462.61 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID18300582
Molecular FormulaC20H38N4O6S
Molecular Weight462.61 g/mol
Exact Mass462.25
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(NC(=O)C(CO)NC(=O)C(N)CC(C)C)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C20H38N4O6S/c1-11(2)8-13(21)17(26)24-16(10-25)19(28)22-14(6-7-31-5)18(27)23-15(20(29)30)9-12(3)4/h11-16,25H,6-10,21H2,1-5H3,(H,22,28)(H,23,27)(H,24,26)(H,29,30)
InChIKeyGNFQYABQUHXINR-UHFFFAOYSA-N
XLogP-0.31
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 5-0.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18299348
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18299441
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250749
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18299150
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19999730
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 19998534
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18299449
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18299378
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18299533
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18299190
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18219215
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300664

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (CID 18300582) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is CSCCC(NC(=O)C(CO)NC(=O)C(N)CC(C)C)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is GNFQYABQUHXINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O6S/c1-11(2)8-13(21)17(26)24-16(10-25)19(28)22-14(6-7-31-5)18(27)23-15(20(29)30)9-12(3)4/h11-16,25H,6-10,21H2,1-5H3,(H,22,28)(H,23,27)(H,24,26)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 462.61 g/mol, XLogP of -0.31, 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-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18300582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).