3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

C19H33N5O8S — CID 18249290

IUPAC3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C19H33N5O8S/c1-9(2)15(18(30)23-12(19(31)32)6-7-33-3)24-17(29)11(4-5-13(21)25)22-16(28)10(20)8-14(26)27/h9-12,15H,4-8,20H2,1-3H3,(H2,21,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)
InChIKeyPVJHKCJYUDGYSQ-UHFFFAOYSA-N
MW491.57 g/mol
LogP-2.00
Rot. Bonds16

About 3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18249290) has the molecular formula C19H33N5O8S and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18249290
Molecular FormulaC19H33N5O8S
Molecular Weight491.57 g/mol
Exact Mass491.20
IUPAC Name3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)O
InChIInChI=1S/C19H33N5O8S/c1-9(2)15(18(30)23-12(19(31)32)6-7-33-3)24-17(29)11(4-5-13(21)25)22-16(28)10(20)8-14(26)27/h9-12,15H,4-8,20H2,1-3H3,(H2,21,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)
InChIKeyPVJHKCJYUDGYSQ-UHFFFAOYSA-N
XLogP-2.00
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 5-2.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18302063
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
4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18484426
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18744943
2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18262199
5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18219731
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 22654732
2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22654605
5-amino-2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22659783
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 19999904
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 19941898

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18249290) is 3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)O.
What is the InChIKey of 3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is PVJHKCJYUDGYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O8S/c1-9(2)15(18(30)23-12(19(31)32)6-7-33-3)24-17(29)11(4-5-13(21)25)22-16(28)10(20)8-14(26)27/h9-12,15H,4-8,20H2,1-3H3,(H2,21,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32).
What are the key properties of 3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 491.57 g/mol, XLogP of -2.00, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[5-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18249290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).