3-(propan-2-ylamino)-2-sulfopropanoic acid

C6H13NO5S — CID 21395646

IUPAC3-(propan-2-ylamino)-2-sulfopropanoic acid
SMILESCC(C)NCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H13NO5S/c1-4(2)7-3-5(6(8)9)13(10,11)12/h4-5,7H,3H2,1-2H3,(H,8,9)(H,10,11,12)
InChIKeyGCAXMWCPTHNGDV-UHFFFAOYSA-N
MW211.24 g/mol
LogP-0.67
Rot. Bonds5

About 3-(propan-2-ylamino)-2-sulfopropanoic acid

3-(propan-2-ylamino)-2-sulfopropanoic acid (PubChem CID 21395646) has the molecular formula C6H13NO5S and a molecular weight of 211.24 g/mol. Its IUPAC name is 3-(propan-2-ylamino)-2-sulfopropanoic acid.

Molecular Properties

Compound Name3-(propan-2-ylamino)-2-sulfopropanoic acid
PubChem CID21395646
Molecular FormulaC6H13NO5S
Molecular Weight211.24 g/mol
Exact Mass211.05
IUPAC Name3-(propan-2-ylamino)-2-sulfopropanoic acid
SMILESCC(C)NCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C6H13NO5S/c1-4(2)7-3-5(6(8)9)13(10,11)12/h4-5,7H,3H2,1-2H3,(H,8,9)(H,10,11,12)
InChIKeyGCAXMWCPTHNGDV-UHFFFAOYSA-N
XLogP-0.67
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Tauropine
CID 3082376
Butyric acid, 3-amino-2-methyl-4-sulfo-
CID 362387
N-carboxyethyltaurine
CID 54428536
(2R)-2-(methylamino)-3-sulfopropanoic acid
CID 87554102
2-(1-Carboxyethyl)aminoethanesulfinic acid
CID 129662169
Propylcysteicacid
CID 129777419
3-[(1,1-Dioxothiolan-3-yl)amino]propanoic acid
CID 3098775
(2S)-2-(2-sulfoethylamino)propanoic acid
CID 439532
3-Amino-4-sulfobutanoic acid
CID 15294688
N-(3-Sulfopropyl)-L-alanine
CID 16036062
(2R)-2-(carboxymethylamino)-3-sulfopropanoic acid
CID 18656104
2-(Carboxymethylamino)-3-sulfopropanoic acid
CID 18956792

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)-2-sulfopropanoic acid?
The IUPAC name of 3-(propan-2-ylamino)-2-sulfopropanoic acid (CID 21395646) is 3-(propan-2-ylamino)-2-sulfopropanoic acid.
What is the SMILES notation for 3-(propan-2-ylamino)-2-sulfopropanoic acid?
The canonical SMILES for 3-(propan-2-ylamino)-2-sulfopropanoic acid is CC(C)NCC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-(propan-2-ylamino)-2-sulfopropanoic acid?
The InChIKey is GCAXMWCPTHNGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO5S/c1-4(2)7-3-5(6(8)9)13(10,11)12/h4-5,7H,3H2,1-2H3,(H,8,9)(H,10,11,12).
What are the key properties of 3-(propan-2-ylamino)-2-sulfopropanoic acid?
3-(propan-2-ylamino)-2-sulfopropanoic acid has a molecular weight of 211.24 g/mol, XLogP of -0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)-2-sulfopropanoic acid is sourced from PubChem (CID 21395646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).