(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid

C8H16N2O6S — CID 107839386

IUPAC(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
SMILESCS(=O)(=O)CCCNC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C8H16N2O6S/c1-17(15,16)4-2-3-9-8(14)10-5-6(11)7(12)13/h6,11H,2-5H2,1H3,(H,12,13)(H2,9,10,14)/t6-/m0/s1
InChIKeyAVNDNCWWAPVGKM-LURJTMIESA-N
MW268.29 g/mol
LogP-1.83
Rot. Bonds7

About (2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid

(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid (PubChem CID 107839386) has the molecular formula C8H16N2O6S and a molecular weight of 268.29 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
PubChem CID107839386
Molecular FormulaC8H16N2O6S
Molecular Weight268.29 g/mol
Exact Mass268.07
IUPAC Name(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
SMILESCS(=O)(=O)CCCNC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C8H16N2O6S/c1-17(15,16)4-2-3-9-8(14)10-5-6(11)7(12)13/h6,11H,2-5H2,1H3,(H,12,13)(H2,9,10,14)/t6-/m0/s1
InChIKeyAVNDNCWWAPVGKM-LURJTMIESA-N
XLogP-1.83
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid
CID 66166957
3-[2-(dimethylsulfamoyl)ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 106341404
1-ethyl-3-(3-methylsulfonylpropyl)urea
CID 47481210
1-butyl-3-(3-methylsulfonylpropyl)urea
CID 115597957
(2S)-2-hydroxy-3-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]propanoic acid
CID 106039229
(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104966114
(2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
CID 107839392
(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964
(2S)-3-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 107837851
2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222830
2-hydroxy-3-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943732
3-chloro-2-methyl-N-(3-methylsulfonylpropyl)propanamide
CID 62726649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid (CID 107839386) is (2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid is CS(=O)(=O)CCCNC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid?
The InChIKey is AVNDNCWWAPVGKM-LURJTMIESA-N. The full InChI is InChI=1S/C8H16N2O6S/c1-17(15,16)4-2-3-9-8(14)10-5-6(11)7(12)13/h6,11H,2-5H2,1H3,(H,12,13)(H2,9,10,14)/t6-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid?
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid has a molecular weight of 268.29 g/mol, XLogP of -1.83, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid is sourced from PubChem (CID 107839386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).