(2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid

C12H24N2O4S — CID 104866572

IUPAC(2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCCC(C)S(C)=O)C(=O)O
InChIInChI=1S/C12H24N2O4S/c1-5-8(2)10(11(15)16)14-12(17)13-7-6-9(3)19(4)18/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/t8?,9?,10-,19?/m0/s1
InChIKeyWOTNZKGQEJVGKO-WXBHRWLPSA-N
MW292.40 g/mol
LogP0.94
Rot. Bonds8

About (2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid

(2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid (PubChem CID 104866572) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is (2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid
PubChem CID104866572
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name(2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCCC(C)S(C)=O)C(=O)O
InChIInChI=1S/C12H24N2O4S/c1-5-8(2)10(11(15)16)14-12(17)13-7-6-9(3)19(4)18/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/t8?,9?,10-,19?/m0/s1
InChIKeyWOTNZKGQEJVGKO-WXBHRWLPSA-N
XLogP0.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 40654470
(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid
CID 104866570
(2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid
CID 113490718
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid
CID 83112549
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
2-(2-carbamoyloxyethylcarbamoylamino)-3-methylpentanoic acid
CID 83203760
(2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 55097791
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
(2R)-2-(3-methylsulfinylbutylcarbamoylamino)-2-phenylacetic acid
CID 104866571
(2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 63957297
(2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid
CID 113363354

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid (CID 104866572) is (2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid is CCC(C)[C@H](NC(=O)NCCC(C)S(C)=O)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid?
The InChIKey is WOTNZKGQEJVGKO-WXBHRWLPSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-5-8(2)10(11(15)16)14-12(17)13-7-6-9(3)19(4)18/h8-10H,5-7H2,1-4H3,(H,15,16)(H2,13,14,17)/t8?,9?,10-,19?/m0/s1.
What are the key properties of (2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid?
(2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid has a molecular weight of 292.40 g/mol, XLogP of 0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(3-methylsulfinylbutylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 104866572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).