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

C15H29N3O5S — CID 18222200

IUPAC2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C15H29N3O5S/c1-8(2)7-10(16)13(20)17-11(5-6-24-4)14(21)18-12(9(3)19)15(22)23/h8-12,19H,5-7,16H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyJVTYXRRFZCEPPK-UHFFFAOYSA-N
MW363.48 g/mol
LogP-0.45
Rot. Bonds11

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

2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18222200) has the molecular formula C15H29N3O5S and a molecular weight of 363.48 g/mol. Its IUPAC name is 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18222200
Molecular FormulaC15H29N3O5S
Molecular Weight363.48 g/mol
Exact Mass363.18
IUPAC Name2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C15H29N3O5S/c1-8(2)7-10(16)13(20)17-11(5-6-24-4)14(21)18-12(9(3)19)15(22)23/h8-12,19H,5-7,16H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyJVTYXRRFZCEPPK-UHFFFAOYSA-N
XLogP-0.45
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 19997737
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300944
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18302189
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-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300664
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251606
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300864
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
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175859294
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18299469
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18299327
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18299348

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid (CID 18222200) is 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid is CSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is JVTYXRRFZCEPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O5S/c1-8(2)7-10(16)13(20)17-11(5-6-24-4)14(21)18-12(9(3)19)15(22)23/h8-12,19H,5-7,16H2,1-4H3,(H,17,20)(H,18,21)(H,22,23).
What are the key properties of 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 363.48 g/mol, XLogP of -0.45, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18222200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).