2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid

C14H25N5O6S — CID 22652230

IUPAC2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CNC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C14H25N5O6S/c1-7(18-13(23)8(15)5-10(16)20)12(22)17-6-11(21)19-9(14(24)25)3-4-26-2/h7-9H,3-6,15H2,1-2H3,(H2,16,20)(H,17,22)(H,18,23)(H,19,21)(H,24,25)
InChIKeyWYMHSEADHCDHFE-UHFFFAOYSA-N
MW391.45 g/mol
LogP-2.87
Rot. Bonds12

About 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 22652230) has the molecular formula C14H25N5O6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID22652230
Molecular FormulaC14H25N5O6S
Molecular Weight391.45 g/mol
Exact Mass391.15
IUPAC Name2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CNC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)O
InChIInChI=1S/C14H25N5O6S/c1-7(18-13(23)8(15)5-10(16)20)12(22)17-6-11(21)19-9(14(24)25)3-4-26-2/h7-9H,3-6,15H2,1-2H3,(H2,16,20)(H,17,22)(H,18,23)(H,19,21)(H,24,25)
InChIKeyWYMHSEADHCDHFE-UHFFFAOYSA-N
XLogP-2.87
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 5-2.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
CID 22657005
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22652329
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22703395
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 22657015
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 22652324
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18500755
2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22652628
2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 71337575
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18313279
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-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22657018
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18479612

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 22652230) is 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CNC(=O)C(C)NC(=O)C(N)CC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WYMHSEADHCDHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O6S/c1-7(18-13(23)8(15)5-10(16)20)12(22)17-6-11(21)19-9(14(24)25)3-4-26-2/h7-9H,3-6,15H2,1-2H3,(H2,16,20)(H,17,22)(H,18,23)(H,19,21)(H,24,25).
What are the key properties of 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 391.45 g/mol, XLogP of -2.87, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22652230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).