4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C19H33N5O9S — CID 22699221

IUPAC4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C19H33N5O9S/c1-9(25)15(24-16(29)10(20)3-6-14(27)28)18(31)22-11(7-8-34-2)17(30)23-12(19(32)33)4-5-13(21)26/h9-12,15,25H,3-8,20H2,1-2H3,(H2,21,26)(H,22,31)(H,23,30)(H,24,29)(H,27,28)(H,32,33)
InChIKeyFTQNYNDPCTZBRS-UHFFFAOYSA-N
MW507.57 g/mol
LogP-2.88
Rot. Bonds17

About 4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22699221) has the molecular formula C19H33N5O9S and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID22699221
Molecular FormulaC19H33N5O9S
Molecular Weight507.57 g/mol
Exact Mass507.20
IUPAC Name4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C19H33N5O9S/c1-9(25)15(24-16(29)10(20)3-6-14(27)28)18(31)22-11(7-8-34-2)17(30)23-12(19(32)33)4-5-13(21)26/h9-12,15,25H,3-8,20H2,1-2H3,(H2,21,26)(H,22,31)(H,23,30)(H,24,29)(H,27,28)(H,32,33)
InChIKeyFTQNYNDPCTZBRS-UHFFFAOYSA-N
XLogP-2.88
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 5-2.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18312563
5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479154
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18479087
(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 10199669
4-amino-5-[[5-amino-1-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264968
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22697707
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300864
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18481875
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 175735527
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
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 22699225
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 19999844

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 22699221) is 4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)O)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is FTQNYNDPCTZBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O9S/c1-9(25)15(24-16(29)10(20)3-6-14(27)28)18(31)22-11(7-8-34-2)17(30)23-12(19(32)33)4-5-13(21)26/h9-12,15,25H,3-8,20H2,1-2H3,(H2,21,26)(H,22,31)(H,23,30)(H,24,29)(H,27,28)(H,32,33).
What are the key properties of 4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 507.57 g/mol, XLogP of -2.88, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22699221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).