2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid

C13H23N3O6S — CID 18222677

IUPAC2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H23N3O6S/c1-7(15-12(20)8(14)5-6-23-2)11(19)16-9(13(21)22)3-4-10(17)18/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H,16,19)(H,17,18)(H,21,22)
InChIKeyONGCSGVHCSAATF-UHFFFAOYSA-N
MW349.41 g/mol
LogP-0.99
Rot. Bonds11

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

2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid (PubChem CID 18222677) has the molecular formula C13H23N3O6S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid
PubChem CID18222677
Molecular FormulaC13H23N3O6S
Molecular Weight349.41 g/mol
Exact Mass349.13
IUPAC Name2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H23N3O6S/c1-7(15-12(20)8(14)5-6-23-2)11(19)16-9(13(21)22)3-4-10(17)18/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H,16,19)(H,17,18)(H,21,22)
InChIKeyONGCSGVHCSAATF-UHFFFAOYSA-N
XLogP-0.99
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262473
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid
CID 18310625
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18310343
6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18310351
(4S)-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 145456922
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18222970
3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18311439
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246519
2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoic acid
CID 5070257
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 19997626
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 145456908
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 19999530

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid?
The IUPAC name of 2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid (CID 18222677) is 2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid.
What is the SMILES notation for 2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid?
The canonical SMILES for 2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid is CSCCC(N)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid?
The InChIKey is ONGCSGVHCSAATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O6S/c1-7(15-12(20)8(14)5-6-23-2)11(19)16-9(13(21)22)3-4-10(17)18/h7-9H,3-6,14H2,1-2H3,(H,15,20)(H,16,19)(H,17,18)(H,21,22).
What are the key properties of 2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid?
2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid has a molecular weight of 349.41 g/mol, XLogP of -0.99, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 18222677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).