2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid

C16H28N6O8S — CID 22658113

IUPAC2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C16H28N6O8S/c1-31-3-2-8(16(29)30)20-14(27)9(5-12(19)25)21-15(28)10(6-23)22-13(26)7(17)4-11(18)24/h7-10,23H,2-6,17H2,1H3,(H2,18,24)(H2,19,25)(H,20,27)(H,21,28)(H,22,26)(H,29,30)
InChIKeyNMGBOMAKSIUJBL-UHFFFAOYSA-N
MW464.50 g/mol
LogP-4.65
Rot. Bonds15

About 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22658113) has the molecular formula C16H28N6O8S and a molecular weight of 464.50 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22658113
Molecular FormulaC16H28N6O8S
Molecular Weight464.50 g/mol
Exact Mass464.17
IUPAC Name2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C16H28N6O8S/c1-31-3-2-8(16(29)30)20-14(27)9(5-12(19)25)21-15(28)10(6-23)22-13(26)7(17)4-11(18)24/h7-10,23H,2-6,17H2,1H3,(H2,18,24)(H2,19,25)(H,20,27)(H,21,28)(H,22,26)(H,29,30)
InChIKeyNMGBOMAKSIUJBL-UHFFFAOYSA-N
XLogP-4.65
TPSA257.03 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 5-4.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 22657168
(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
3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18219658
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 22658305
5-amino-2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 22656912
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 22656909
(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 50899174
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
3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18311751
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18746207
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 22656967

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 22658113) is 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is NMGBOMAKSIUJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O8S/c1-31-3-2-8(16(29)30)20-14(27)9(5-12(19)25)21-15(28)10(6-23)22-13(26)7(17)4-11(18)24/h7-10,23H,2-6,17H2,1H3,(H2,18,24)(H2,19,25)(H,20,27)(H,21,28)(H,22,26)(H,29,30).
What are the key properties of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 464.50 g/mol, XLogP of -4.65, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22658113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).