4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid

C14H25N3O7S — CID 18222786

IUPAC4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C14H25N3O7S/c1-7(18)11(14(23)24)17-13(22)9(3-4-10(19)20)16-12(21)8(15)5-6-25-2/h7-9,11,18H,3-6,15H2,1-2H3,(H,16,21)(H,17,22)(H,19,20)(H,23,24)
InChIKeyJPCHYAUKOUGOIB-UHFFFAOYSA-N
MW379.44 g/mol
LogP-1.63
Rot. Bonds12

About 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid

4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid (PubChem CID 18222786) has the molecular formula C14H25N3O7S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
PubChem CID18222786
Molecular FormulaC14H25N3O7S
Molecular Weight379.44 g/mol
Exact Mass379.14
IUPAC Name4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
SMILESCSCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C14H25N3O7S/c1-7(18)11(14(23)24)17-13(22)9(3-4-10(19)20)16-12(21)8(15)5-6-25-2/h7-9,11,18H,3-6,15H2,1-2H3,(H,16,21)(H,17,22)(H,19,20)(H,23,24)
InChIKeyJPCHYAUKOUGOIB-UHFFFAOYSA-N
XLogP-1.63
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 5-1.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

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-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264696
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
4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 19998438
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18312566
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
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18312563
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18312567
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 19999654
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264775
(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
CID 71471770
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 19997737

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid (CID 18222786) is 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid is CSCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
The InChIKey is JPCHYAUKOUGOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O7S/c1-7(18)11(14(23)24)17-13(22)9(3-4-10(19)20)16-12(21)8(15)5-6-25-2/h7-9,11,18H,3-6,15H2,1-2H3,(H,16,21)(H,17,22)(H,19,20)(H,23,24).
What are the key properties of 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid?
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid has a molecular weight of 379.44 g/mol, XLogP of -1.63, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18222786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).