4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid

C17H28N6O9S — CID 18311101

IUPAC4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
SMILESCSCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H28N6O9S/c1-33-3-2-7(18)14(28)21-8(4-11(19)24)15(29)22-9(6-13(26)27)16(30)23-10(17(31)32)5-12(20)25/h7-10H,2-6,18H2,1H3,(H2,19,24)(H2,20,25)(H,21,28)(H,22,29)(H,23,30)(H,26,27)(H,31,32)
InChIKeyRZUPOKKXSPZRBZ-UHFFFAOYSA-N
MW492.51 g/mol
LogP-4.17
Rot. Bonds16

About 4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 18311101) has the molecular formula C17H28N6O9S and a molecular weight of 492.51 g/mol. Its IUPAC name is 4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
PubChem CID18311101
Molecular FormulaC17H28N6O9S
Molecular Weight492.51 g/mol
Exact Mass492.16
IUPAC Name4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
SMILESCSCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H28N6O9S/c1-33-3-2-7(18)14(28)21-8(4-11(19)24)15(29)22-9(6-13(26)27)16(30)23-10(17(31)32)5-12(20)25/h7-10H,2-6,18H2,1H3,(H2,19,24)(H2,20,25)(H,21,28)(H,22,29)(H,23,30)(H,26,27)(H,31,32)
InChIKeyRZUPOKKXSPZRBZ-UHFFFAOYSA-N
XLogP-4.17
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 5-4.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 145456924
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247944
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 22656909
3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247545
4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18741964
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 18311941
(3S)-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 145454056
3-amino-4-[[4-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18219410
5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18312703
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18312081
4-amino-5-[[4-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263504
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 19998401

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid (CID 18311101) is 4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid is CSCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is RZUPOKKXSPZRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O9S/c1-33-3-2-7(18)14(28)21-8(4-11(19)24)15(29)22-9(6-13(26)27)16(30)23-10(17(31)32)5-12(20)25/h7-10H,2-6,18H2,1H3,(H2,19,24)(H2,20,25)(H,21,28)(H,22,29)(H,23,30)(H,26,27)(H,31,32).
What are the key properties of 4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 492.51 g/mol, XLogP of -4.17, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18311101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).