(2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid

C11H22N2O5S — CID 79864611

IUPAC(2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(C)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H22N2O5S/c1-5-8(2)9(10(14)15)12-11(16)13(3)6-7-19(4,17)18/h8-9H,5-7H2,1-4H3,(H,12,16)(H,14,15)/t8?,9-/m0/s1
InChIKeyWKOAVYGAGRAIJR-GKAPJAKFSA-N
MW294.37 g/mol
LogP0.17
Rot. Bonds7

About (2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid

(2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid (PubChem CID 79864611) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid
PubChem CID79864611
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Name(2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(C)CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H22N2O5S/c1-5-8(2)9(10(14)15)12-11(16)13(3)6-7-19(4,17)18/h8-9H,5-7H2,1-4H3,(H,12,16)(H,14,15)/t8?,9-/m0/s1
InChIKeyWKOAVYGAGRAIJR-GKAPJAKFSA-N
XLogP0.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 55001754
2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]butanoic acid
CID 79864248
(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
CID 61198161
(2S)-3-methyl-2-[[methyl(2-methylbutyl)carbamoyl]amino]pentanoic acid
CID 61199113
(2R)-3-hydroxy-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]propanoic acid
CID 80756409
(2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid
CID 61203270
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196445
(2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 64518696
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid
CID 61234317
(2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 62854240
(2S,3S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-methylpentanoic acid
CID 62923883
(2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid
CID 61185893

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid (CID 79864611) is (2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid is CCC(C)[C@H](NC(=O)N(C)CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid?
The InChIKey is WKOAVYGAGRAIJR-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-5-8(2)9(10(14)15)12-11(16)13(3)6-7-19(4,17)18/h8-9H,5-7H2,1-4H3,(H,12,16)(H,14,15)/t8?,9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid?
(2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid has a molecular weight of 294.37 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 79864611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).