3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid

C14H25N3O4S — CID 13362146

IUPAC3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)C(=O)NC1C(C)(C)SC1(C)C
InChIInChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)
InChIKeyIVBOUFAWPCPFTQ-UHFFFAOYSA-N
MW331.44 g/mol
LogP0.08
Rot. Bonds6

About 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid

3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid (PubChem CID 13362146) has the molecular formula C14H25N3O4S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid
PubChem CID13362146
Molecular FormulaC14H25N3O4S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC Name3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid
SMILESCC(NC(=O)C(N)CC(=O)O)C(=O)NC1C(C)(C)SC1(C)C
InChIInChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)
InChIKeyIVBOUFAWPCPFTQ-UHFFFAOYSA-N
XLogP0.08
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid with MolForge

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Related Compounds

Alitame
CID 20055408
Alitame (Parent)
CID 64763
(3S)-4-amino-3-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]-4-oxobutanoic acid
CID 46882427
deamino-Ncy-Asp-Val-NH2
CID 46882732
(S)-4-((S)-1-amino-4-methyl-1-oxopentan-2-ylamino)-3-(2-mercaptoacetamido)-4-oxobutanoic acid
CID 46882733
(S)-4-amino-3-((S)-2-(2-mercaptoacetamido)-4-methylpentanamido)-4-oxobutanoic acid
CID 46882770
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid
CID 12054511
Asp-Met-Val
CID 10133320
Asp-Leu-Met
CID 145454484
Asp-Met-Leu
CID 145454511
Asp-Val-Met
CID 145454618
Leu-Asp-Met
CID 145456371

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid (CID 13362146) is 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid is CC(NC(=O)C(N)CC(=O)O)C(=O)NC1C(C)(C)SC1(C)C.
What is the InChIKey of 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid?
The InChIKey is IVBOUFAWPCPFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19).
What are the key properties of 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid?
3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid has a molecular weight of 331.44 g/mol, XLogP of 0.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-[[1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid is sourced from PubChem (CID 13362146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).