(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid

C11H20N2O5S — CID 113495071

IUPAC(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid
SMILESCCC(CSC)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-3-7(6-19-2)12-11(18)13-8(10(16)17)4-5-9(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H2,12,13,18)/t7?,8-/m0/s1
InChIKeyJMRLMNCMWZDBCI-MQWKRIRWSA-N
MW292.36 g/mol
LogP0.75
Rot. Bonds9

About (2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid

(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid (PubChem CID 113495071) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is (2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid
PubChem CID113495071
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid
SMILESCCC(CSC)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-3-7(6-19-2)12-11(18)13-8(10(16)17)4-5-9(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H2,12,13,18)/t7?,8-/m0/s1
InChIKeyJMRLMNCMWZDBCI-MQWKRIRWSA-N
XLogP0.75
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(1R)-1-carboxy-2-(111C)methylsulfanylethyl]carbamoylamino]pentanedioic acid
CID 59768729
(2R)-4-hydroxy-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)butanoic acid
CID 107829130
2-(hexan-3-ylcarbamoylamino)pentanedioic acid
CID 62119711
2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]carbamoylamino]pentanedioic acid
CID 88542904
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid
CID 134458676
5-amino-5-oxo-2-(pentan-3-ylcarbamoylamino)pentanoic acid
CID 61188845
(2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid
CID 107839582
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 61471190
2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid
CID 88542905
2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
CID 63958361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid (CID 113495071) is (2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid is CCC(CSC)NC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid?
The InChIKey is JMRLMNCMWZDBCI-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-3-7(6-19-2)12-11(18)13-8(10(16)17)4-5-9(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H2,12,13,18)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid?
(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid has a molecular weight of 292.36 g/mol, XLogP of 0.75, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 113495071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).