(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid

C10H20N2O5S2 — CID 104910172

IUPAC(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)NCCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H20N2O5S2/c1-18-6-4-8(9(13)14)12-10(15)11-5-3-7-19(2,16)17/h8H,3-7H2,1-2H3,(H,13,14)(H2,11,12,15)/t8-/m1/s1
InChIKeyBKCOKWCKRXQRIY-MRVPVSSYSA-N
MW312.41 g/mol
LogP-0.07
Rot. Bonds9

About (2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid (PubChem CID 104910172) has the molecular formula C10H20N2O5S2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
PubChem CID104910172
Molecular FormulaC10H20N2O5S2
Molecular Weight312.41 g/mol
Exact Mass312.08
IUPAC Name(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)NCCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H20N2O5S2/c1-18-6-4-8(9(13)14)12-10(15)11-5-3-7-19(2,16)17/h8H,3-7H2,1-2H3,(H,13,14)(H2,11,12,15)/t8-/m1/s1
InChIKeyBKCOKWCKRXQRIY-MRVPVSSYSA-N
XLogP-0.07
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 107827205
4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521482
(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 107567041
2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
CID 63958361
4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521231
2-(3-ethylsulfonylpropylcarbamoylamino)pentanoic acid
CID 65093773
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137
4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302
4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 104805658
4-methylsulfonyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996293
4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
CID 108883076
3-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid
CID 61206300

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid (CID 104910172) is (2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid is CSCC[C@@H](NC(=O)NCCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid?
The InChIKey is BKCOKWCKRXQRIY-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H20N2O5S2/c1-18-6-4-8(9(13)14)12-10(15)11-5-3-7-19(2,16)17/h8H,3-7H2,1-2H3,(H,13,14)(H2,11,12,15)/t8-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid has a molecular weight of 312.41 g/mol, XLogP of -0.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104910172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).