(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid

C11H22N2O3S — CID 61187767

IUPAC(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
SMILESCCC(CC)NC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-4-8(5-2)12-11(16)13-9(10(14)15)6-7-17-3/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1
InChIKeyLGHLVBYOGRRECC-VIFPVBQESA-N
MW262.37 g/mol
LogP1.68
Rot. Bonds8

About (2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid (PubChem CID 61187767) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
PubChem CID61187767
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
SMILESCCC(CC)NC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-4-8(5-2)12-11(16)13-9(10(14)15)6-7-17-3/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1
InChIKeyLGHLVBYOGRRECC-VIFPVBQESA-N
XLogP1.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2R)-4-hydroxy-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)butanoic acid
CID 107829130
(2R)-2-(4-methylsulfanylbutan-2-ylcarbamoylamino)butanoic acid
CID 104864315
(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid
CID 113495071
2-(3-ethylpentan-3-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 65042509
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61479056
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61198592
(2R)-2-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910085
(2R)-3-hydroxy-2-(pentan-3-ylcarbamoylamino)propanoic acid
CID 80750743
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid (CID 61187767) is (2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid is CCC(CC)NC(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid?
The InChIKey is LGHLVBYOGRRECC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-4-8(5-2)12-11(16)13-9(10(14)15)6-7-17-3/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid has a molecular weight of 262.37 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61187767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).