2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid

C19H32N4O9S2 — CID 19998422

IUPAC2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
SMILESCSCCC(N)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H32N4O9S2/c1-33-7-5-10(20)16(28)21-12(6-8-34-2)18(30)22-11(3-4-14(24)25)17(29)23-13(19(31)32)9-15(26)27/h10-13H,3-9,20H2,1-2H3,(H,21,28)(H,22,30)(H,23,29)(H,24,25)(H,26,27)(H,31,32)
InChIKeyDWAAKLMBETXZCT-UHFFFAOYSA-N
MW524.62 g/mol
LogP-1.30
Rot. Bonds18

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid (PubChem CID 19998422) has the molecular formula C19H32N4O9S2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
PubChem CID19998422
Molecular FormulaC19H32N4O9S2
Molecular Weight524.62 g/mol
Exact Mass524.16
IUPAC Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
SMILESCSCCC(N)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H32N4O9S2/c1-33-7-5-10(20)16(28)21-12(6-8-34-2)18(30)22-11(3-4-14(24)25)17(29)23-13(19(31)32)9-15(26)27/h10-13H,3-9,20H2,1-2H3,(H,21,28)(H,22,30)(H,23,29)(H,24,25)(H,26,27)(H,31,32)
InChIKeyDWAAKLMBETXZCT-UHFFFAOYSA-N
XLogP-1.30
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 5-1.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263900
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18310343
(4S)-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 145456924
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18247814
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18311564
4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18219467
2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18219595
2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18303744
2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18311664
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-5-[[5-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265077
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-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid (CID 19998422) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid is CSCCC(N)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
The InChIKey is DWAAKLMBETXZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O9S2/c1-33-7-5-10(20)16(28)21-12(6-8-34-2)18(30)22-11(3-4-14(24)25)17(29)23-13(19(31)32)9-15(26)27/h10-13H,3-9,20H2,1-2H3,(H,21,28)(H,22,30)(H,23,29)(H,24,25)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid has a molecular weight of 524.62 g/mol, XLogP of -1.30, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid is sourced from PubChem (CID 19998422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).