(1S)-1-amino-2-methyl-3-oxo-3-[(3-phenylmethoxyphenyl)methoxy]propane-1-sulfonic acid

C18H21NO6S — CID 174560949

IUPAC(1S)-1-amino-2-methyl-3-oxo-3-[(3-phenylmethoxyphenyl)methoxy]propane-1-sulfonic acid
SMILESCC(C(=O)OCc1cccc(OCc2ccccc2)c1)[C@@H](N)S(=O)(=O)O
InChIInChI=1S/C18H21NO6S/c1-13(17(19)26(21,22)23)18(20)25-12-15-8-5-9-16(10-15)24-11-14-6-3-2-4-7-14/h2-10,13,17H,11-12,19H2,1H3,(H,21,22,23)/t13?,17-/m0/s1
InChIKeyQEGFQXKSRUVXPG-RUINGEJQSA-N
MW379.43 g/mol
LogP2.12
Rot. Bonds8

About (1S)-1-amino-2-methyl-3-oxo-3-[(3-phenylmethoxyphenyl)methoxy]propane-1-sulfonic acid

(1S)-1-amino-2-methyl-3-oxo-3-[(3-phenylmethoxyphenyl)methoxy]propane-1-sulfonic acid (PubChem CID 174560949) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is (1S)-1-amino-2-methyl-3-oxo-3-[(3-phenylmethoxyphenyl)methoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name(1S)-1-amino-2-methyl-3-oxo-3-[(3-phenylmethoxyphenyl)methoxy]propane-1-sulfonic acid
PubChem CID174560949
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name(1S)-1-amino-2-methyl-3-oxo-3-[(3-phenylmethoxyphenyl)methoxy]propane-1-sulfonic acid
SMILESCC(C(=O)OCc1cccc(OCc2ccccc2)c1)[C@@H](N)S(=O)(=O)O
InChIInChI=1S/C18H21NO6S/c1-13(17(19)26(21,22)23)18(20)25-12-15-8-5-9-16(10-15)24-11-14-6-3-2-4-7-14/h2-10,13,17H,11-12,19H2,1H3,(H,21,22,23)/t13?,17-/m0/s1
InChIKeyQEGFQXKSRUVXPG-RUINGEJQSA-N
XLogP2.12
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-phenylmethoxyphenyl) (2S)-2-aminopropanoate
CID 67767154
2-[(3-phenylmethoxyphenyl)methyl]pentanoic acid
CID 84752879
2-[(3-phenylmethoxyphenyl)methoxy]benzamide
CID 60603891
phenoxymethylbenzene;sulfuric acid
CID 68982967
(3-phenylmethoxyphenyl)methanesulfonamide
CID 165446616
3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid
CID 66527226
benzyl (2R)-2-[(2-phenylacetyl)amino]-3-(3-phenylmethoxyphenyl)propanoate
CID 124746412
(2S)-2-[(3-phenylmethoxyphenyl)methylamino]propanamide
CID 10708191
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate
CID 138549970
(2R)-2-[(3-phenylmethoxyphenyl)methylamino]propanoic acid
CID 95003342
1-(methoxymethyl)-3-phenylmethoxybenzene
CID 59224255

Frequently Asked Questions

What is the IUPAC name of (1S)-1-amino-2-methyl-3-oxo-3-[(3-phenylmethoxyphenyl)methoxy]propane-1-sulfonic acid?
The IUPAC name of (1S)-1-amino-2-methyl-3-oxo-3-[(3-phenylmethoxyphenyl)methoxy]propane-1-sulfonic acid (CID 174560949) is (1S)-1-amino-2-methyl-3-oxo-3-[(3-phenylmethoxyphenyl)methoxy]propane-1-sulfonic acid.
What is the SMILES notation for (1S)-1-amino-2-methyl-3-oxo-3-[(3-phenylmethoxyphenyl)methoxy]propane-1-sulfonic acid?
The canonical SMILES for (1S)-1-amino-2-methyl-3-oxo-3-[(3-phenylmethoxyphenyl)methoxy]propane-1-sulfonic acid is CC(C(=O)OCc1cccc(OCc2ccccc2)c1)[C@@H](N)S(=O)(=O)O.
What is the InChIKey of (1S)-1-amino-2-methyl-3-oxo-3-[(3-phenylmethoxyphenyl)methoxy]propane-1-sulfonic acid?
The InChIKey is QEGFQXKSRUVXPG-RUINGEJQSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-13(17(19)26(21,22)23)18(20)25-12-15-8-5-9-16(10-15)24-11-14-6-3-2-4-7-14/h2-10,13,17H,11-12,19H2,1H3,(H,21,22,23)/t13?,17-/m0/s1.
What are the key properties of (1S)-1-amino-2-methyl-3-oxo-3-[(3-phenylmethoxyphenyl)methoxy]propane-1-sulfonic acid?
(1S)-1-amino-2-methyl-3-oxo-3-[(3-phenylmethoxyphenyl)methoxy]propane-1-sulfonic acid has a molecular weight of 379.43 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-amino-2-methyl-3-oxo-3-[(3-phenylmethoxyphenyl)methoxy]propane-1-sulfonic acid is sourced from PubChem (CID 174560949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).