2-amino-3-(3-methylsulfonylpropylamino)propanoic acid

C7H16N2O4S — CID 64582441

IUPAC2-amino-3-(3-methylsulfonylpropylamino)propanoic acid
SMILESCS(=O)(=O)CCCNCC(N)C(=O)O
InChIInChI=1S/C7H16N2O4S/c1-14(12,13)4-2-3-9-5-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)
InChIKeyAUQGSHSUDKOKIV-UHFFFAOYSA-N
MW224.28 g/mol
LogP-1.58
Rot. Bonds7

About 2-amino-3-(3-methylsulfonylpropylamino)propanoic acid

2-amino-3-(3-methylsulfonylpropylamino)propanoic acid (PubChem CID 64582441) has the molecular formula C7H16N2O4S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-amino-3-(3-methylsulfonylpropylamino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-methylsulfonylpropylamino)propanoic acid
PubChem CID64582441
Molecular FormulaC7H16N2O4S
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Name2-amino-3-(3-methylsulfonylpropylamino)propanoic acid
SMILESCS(=O)(=O)CCCNCC(N)C(=O)O
InChIInChI=1S/C7H16N2O4S/c1-14(12,13)4-2-3-9-5-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)
InChIKeyAUQGSHSUDKOKIV-UHFFFAOYSA-N
XLogP-1.58
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-1.58
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

3,3,3-trifluoro-2-[(3-methylsulfonylpropylamino)methyl]propanoic acid
CID 103242080
2-amino-3-(2-methylsulfonylethylamino)propanamide
CID 103240264
2-amino-3-(3-propoxypropylamino)propanoic acid
CID 82947080
2-amino-3-(but-3-ynylamino)propanoic acid
CID 64582240
(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol
CID 93451131
(2S)-2-hydroxy-3-(3-methylsulfonylpropylcarbamoylamino)propanoic acid
CID 107839386
5-[(3-methylsulfonylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103242041
3-[(3-methylsulfonylpropylamino)methyl]hexan-1-ol
CID 106115414
methyl 3-(3-methylsulfonylpropylamino)propanoate
CID 61019742
2-amino-3-[(3-ethoxy-3-oxopropyl)amino]propanoic acid
CID 103245375
(2R)-2-amino-3,3-dimethyl-N-(3-methylsulfonylpropyl)butanamide
CID 103929425
2-amino-3-methylsulfonylpropanoic acid;hydrochloride
CID 138111044

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-methylsulfonylpropylamino)propanoic acid?
The IUPAC name of 2-amino-3-(3-methylsulfonylpropylamino)propanoic acid (CID 64582441) is 2-amino-3-(3-methylsulfonylpropylamino)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-methylsulfonylpropylamino)propanoic acid?
The canonical SMILES for 2-amino-3-(3-methylsulfonylpropylamino)propanoic acid is CS(=O)(=O)CCCNCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(3-methylsulfonylpropylamino)propanoic acid?
The InChIKey is AUQGSHSUDKOKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O4S/c1-14(12,13)4-2-3-9-5-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11).
What are the key properties of 2-amino-3-(3-methylsulfonylpropylamino)propanoic acid?
2-amino-3-(3-methylsulfonylpropylamino)propanoic acid has a molecular weight of 224.28 g/mol, XLogP of -1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-methylsulfonylpropylamino)propanoic acid is sourced from PubChem (CID 64582441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).