2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid

C12H24N2O3S — CID 61198592

IUPAC2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NC(C)CC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-8(2)7-9(3)13-12(17)14-10(11(15)16)5-6-18-4/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyVCHQRIBDKWDYRG-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.93
Rot. Bonds8

About 2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid

2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 61198592) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
PubChem CID61198592
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NC(C)CC(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-8(2)7-9(3)13-12(17)14-10(11(15)16)5-6-18-4/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyVCHQRIBDKWDYRG-UHFFFAOYSA-N
XLogP1.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
(2R)-2-(4-methylsulfanylbutan-2-ylcarbamoylamino)butanoic acid
CID 104864315
(2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910085
4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid
CID 63010780
(2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid
CID 107145488
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2R)-2-(4-methylpentan-2-ylcarbamoylamino)hexanedioic acid
CID 107838383
5-amino-2-(4-methylpentan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61199539
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 54960068
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61479056
(2R)-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910165

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid (CID 61198592) is 2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)NC(C)CC(C)C)C(=O)O.
What is the InChIKey of 2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is VCHQRIBDKWDYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-8(2)7-9(3)13-12(17)14-10(11(15)16)5-6-18-4/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid?
2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 276.40 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61198592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).