2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid

C14H26N2O4S — CID 90136957

IUPAC2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
SMILESCCCC(=O)NC(CCSC)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H26N2O4S/c1-5-6-11(17)15-10(7-8-21-4)13(18)16-12(9(2)3)14(19)20/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyCESSVGNCCBSITF-UHFFFAOYSA-N
MW318.44 g/mol
LogP1.25
Rot. Bonds10

About 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid

2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 90136957) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID90136957
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
SMILESCCCC(=O)NC(CCSC)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C14H26N2O4S/c1-5-6-11(17)15-10(7-8-21-4)13(18)16-12(9(2)3)14(19)20/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyCESSVGNCCBSITF-UHFFFAOYSA-N
XLogP1.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 145455674
2-[[2-(butanoylamino)-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 174901814
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 171771003
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18489678
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18240381
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18224033
4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 19998438
4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697463
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263907
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 19998638
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 19998518
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18312098

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid (CID 90136957) is 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid is CCCC(=O)NC(CCSC)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is CESSVGNCCBSITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-5-6-11(17)15-10(7-8-21-4)13(18)16-12(9(2)3)14(19)20/h9-10,12H,5-8H2,1-4H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 318.44 g/mol, XLogP of 1.25, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 90136957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).