(2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid

C12H15NO7S — CID 89123823

IUPAC(2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid
SMILESCOC(C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO7S/c1-20-10(8-5-3-2-4-6-8)11(14)13-9(12(15)16)7-21(17,18)19/h2-6,9-10H,7H2,1H3,(H,13,14)(H,15,16)(H,17,18,19)/t9-,10?/m0/s1
InChIKeyJDCXIAQSJYUTIV-RGURZIINSA-N
MW317.32 g/mol
LogP-0.17
Rot. Bonds7

About (2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid

(2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid (PubChem CID 89123823) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is (2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid
PubChem CID89123823
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name(2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid
SMILESCOC(C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO7S/c1-20-10(8-5-3-2-4-6-8)11(14)13-9(12(15)16)7-21(17,18)19/h2-6,9-10H,7H2,1H3,(H,13,14)(H,15,16)(H,17,18,19)/t9-,10?/m0/s1
InChIKeyJDCXIAQSJYUTIV-RGURZIINSA-N
XLogP-0.17
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-hydroxy-2-[(2-methoxy-2-phenylacetyl)amino]propanoic acid
CID 80750625
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]hexanoic acid
CID 107144006
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]propanoic acid
CID 78986376
(2R)-3-ethoxy-3-oxo-2-[(2-phenyl-2-propoxyacetyl)amino]propane-1-sulfonic acid
CID 89123651
(2S)-2-methoxy-2-phenyl-N-[(1R)-1-phenylethyl]acetamide
CID 10378386
(2R)-2-[(2-methyl-4-oxo-4-phenylbutanoyl)amino]-3-sulfopropanoic acid
CID 87372869
N-(2-amino-1-phenylethyl)-2-methoxy-2-phenylacetamide
CID 63755766
(2R)-2-[2-(4-methylphenyl)propanoylamino]-3-sulfopropanoic acid
CID 87373232
N-hydroxy-2-methoxy-2-phenylacetamide
CID 14200442
N-(1-aminobutan-2-yl)-2-methoxy-2-phenylacetamide
CID 63753357
N-(3-hydroxy-1-phenylpropyl)-2-methoxy-2-phenylacetamide
CID 110025911
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid?
The IUPAC name of (2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid (CID 89123823) is (2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid.
What is the SMILES notation for (2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid?
The canonical SMILES for (2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid is COC(C(=O)N[C@@H](CS(=O)(=O)O)C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid?
The InChIKey is JDCXIAQSJYUTIV-RGURZIINSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-20-10(8-5-3-2-4-6-8)11(14)13-9(12(15)16)7-21(17,18)19/h2-6,9-10H,7H2,1H3,(H,13,14)(H,15,16)(H,17,18,19)/t9-,10?/m0/s1.
What are the key properties of (2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid?
(2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid has a molecular weight of 317.32 g/mol, XLogP of -0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methoxy-2-phenylacetyl)amino]-3-sulfopropanoic acid is sourced from PubChem (CID 89123823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).