2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid

C14H25N5O6S — CID 22657005

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

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 22657005) 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]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
PubChem CID22657005
Molecular FormulaC14H25N5O6S
Molecular Weight391.45 g/mol
Exact Mass391.15
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
SMILESCSCCC(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)NC(C)C(=O)O
InChIInChI=1S/C14H25N5O6S/c1-7(14(24)25)18-11(21)6-17-13(23)9(3-4-26-2)19-12(22)8(15)5-10(16)20/h7-9H,3-6,15H2,1-2H3,(H2,16,20)(H,17,23)(H,18,21)(H,19,22)(H,24,25)
InChIKeyPYGSOPKZLZCYAO-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]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 22657015
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
CID 18237478
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid
CID 22653015
4-amino-5-[[1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697524
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22652230
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 22652324
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22703395
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid
CID 18245420
3-amino-4-[[5-amino-1-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18249039
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22657018
2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22652628
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22652329

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid (CID 22657005) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid is CSCCC(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is PYGSOPKZLZCYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O6S/c1-7(14(24)25)18-11(21)6-17-13(23)9(3-4-26-2)19-12(22)8(15)5-10(16)20/h7-9H,3-6,15H2,1-2H3,(H2,16,20)(H,17,23)(H,18,21)(H,19,22)(H,24,25).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic 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]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 22657005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).