(2S)-2-amino-3-[3,5-dimethyl-2-(2-sulfoethyl)phenyl]propanoic acid

C13H19NO5S — CID 57309140

IUPAC(2S)-2-amino-3-[3,5-dimethyl-2-(2-sulfoethyl)phenyl]propanoic acid
SMILESCc1cc(C)c(CCS(=O)(=O)O)c(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C13H19NO5S/c1-8-5-9(2)11(3-4-20(17,18)19)10(6-8)7-12(14)13(15)16/h5-6,12H,3-4,7,14H2,1-2H3,(H,15,16)(H,17,18,19)/t12-/m0/s1
InChIKeyHOHOQUJWRVXCRT-LBPRGKRZSA-N
MW301.36 g/mol
LogP0.69
Rot. Bonds6

About (2S)-2-amino-3-[3,5-dimethyl-2-(2-sulfoethyl)phenyl]propanoic acid

(2S)-2-amino-3-[3,5-dimethyl-2-(2-sulfoethyl)phenyl]propanoic acid (PubChem CID 57309140) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,5-dimethyl-2-(2-sulfoethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,5-dimethyl-2-(2-sulfoethyl)phenyl]propanoic acid
PubChem CID57309140
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name(2S)-2-amino-3-[3,5-dimethyl-2-(2-sulfoethyl)phenyl]propanoic acid
SMILESCc1cc(C)c(CCS(=O)(=O)O)c(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C13H19NO5S/c1-8-5-9(2)11(3-4-20(17,18)19)10(6-8)7-12(14)13(15)16/h5-6,12H,3-4,7,14H2,1-2H3,(H,15,16)(H,17,18,19)/t12-/m0/s1
InChIKeyHOHOQUJWRVXCRT-LBPRGKRZSA-N
XLogP0.69
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.69
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,5-dimethyl-2-(2-sulfoethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,5-dimethyl-2-(2-sulfoethyl)phenyl]propanoic acid (CID 57309140) is (2S)-2-amino-3-[3,5-dimethyl-2-(2-sulfoethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,5-dimethyl-2-(2-sulfoethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,5-dimethyl-2-(2-sulfoethyl)phenyl]propanoic acid is Cc1cc(C)c(CCS(=O)(=O)O)c(C[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-3-[3,5-dimethyl-2-(2-sulfoethyl)phenyl]propanoic acid?
The InChIKey is HOHOQUJWRVXCRT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-8-5-9(2)11(3-4-20(17,18)19)10(6-8)7-12(14)13(15)16/h5-6,12H,3-4,7,14H2,1-2H3,(H,15,16)(H,17,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,5-dimethyl-2-(2-sulfoethyl)phenyl]propanoic acid?
(2S)-2-amino-3-[3,5-dimethyl-2-(2-sulfoethyl)phenyl]propanoic acid has a molecular weight of 301.36 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,5-dimethyl-2-(2-sulfoethyl)phenyl]propanoic acid is sourced from PubChem (CID 57309140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).