2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid

C13H25N3O4S — CID 18222856

IUPAC2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NCC(=O)O
InChIInChI=1S/C13H25N3O4S/c1-4-8(2)11(13(20)15-7-10(17)18)16-12(19)9(14)5-6-21-3/h8-9,11H,4-7,14H2,1-3H3,(H,15,20)(H,16,19)(H,17,18)
InChIKeyGETCJHFFECHWHI-UHFFFAOYSA-N
MW319.43 g/mol
LogP-0.20
Rot. Bonds10

About 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid

2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 18222856) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
PubChem CID18222856
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Name2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NCC(=O)O
InChIInChI=1S/C13H25N3O4S/c1-4-8(2)11(13(20)15-7-10(17)18)16-12(19)9(14)5-6-21-3/h8-9,11H,4-7,14H2,1-3H3,(H,15,20)(H,16,19)(H,17,18)
InChIKeyGETCJHFFECHWHI-UHFFFAOYSA-N
XLogP-0.20
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 19997508
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18312424
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19997281
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 61158846
(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 39260809
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18222868
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 145456965
2-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-methylpentanoic acid
CID 19997131
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 19997450
4-amino-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266172
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18219152
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18222864

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid (CID 18222856) is 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid is CCC(C)C(NC(=O)C(N)CCSC)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid?
The InChIKey is GETCJHFFECHWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-4-8(2)11(13(20)15-7-10(17)18)16-12(19)9(14)5-6-21-3/h8-9,11H,4-7,14H2,1-3H3,(H,15,20)(H,16,19)(H,17,18).
What are the key properties of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid?
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 319.43 g/mol, XLogP of -0.20, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 18222856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).