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

C14H23N3O8S — CID 18219595

IUPAC2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C14H23N3O8S/c1-26-5-4-8(16-12(22)7(15)6-11(20)21)13(23)17-9(14(24)25)2-3-10(18)19/h7-9H,2-6,15H2,1H3,(H,16,22)(H,17,23)(H,18,19)(H,20,21)(H,24,25)
InChIKeyJXGJJQJHXHXJQF-UHFFFAOYSA-N
MW393.42 g/mol
LogP-1.54
Rot. Bonds13

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

2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (PubChem CID 18219595) has the molecular formula C14H23N3O8S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
PubChem CID18219595
Molecular FormulaC14H23N3O8S
Molecular Weight393.42 g/mol
Exact Mass393.12
IUPAC Name2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C14H23N3O8S/c1-26-5-4-8(16-12(22)7(15)6-11(20)21)13(23)17-9(14(24)25)2-3-10(18)19/h7-9H,2-6,15H2,1H3,(H,16,22)(H,17,23)(H,18,19)(H,20,21)(H,24,25)
InChIKeyJXGJJQJHXHXJQF-UHFFFAOYSA-N
XLogP-1.54
TPSA196.12 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.42
LogP ≤ 5-1.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18219467
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18247814
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248811
5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid
CID 18248741
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
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18248750
4-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 22704551
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18224019
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 19998422
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 22656967
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18256553
4-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18255795

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (CID 18219595) is 2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is CSCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The InChIKey is JXGJJQJHXHXJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O8S/c1-26-5-4-8(16-12(22)7(15)6-11(20)21)13(23)17-9(14(24)25)2-3-10(18)19/h7-9H,2-6,15H2,1H3,(H,16,22)(H,17,23)(H,18,19)(H,20,21)(H,24,25).
What are the key properties of 2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid has a molecular weight of 393.42 g/mol, XLogP of -1.54, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18219595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).