(2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid

C13H17NO6S — CID 120968715

IUPAC(2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid
SMILESCCOC(=O)c1cc(S(=O)(=O)N[C@@H](C)C(=O)O)ccc1C
InChIInChI=1S/C13H17NO6S/c1-4-20-13(17)11-7-10(6-5-8(11)2)21(18,19)14-9(3)12(15)16/h5-7,9,14H,4H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyFNYSSAWGFVRSNU-VIFPVBQESA-N
MW315.35 g/mol
LogP0.92
Rot. Bonds6

About (2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid

(2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 120968715) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID120968715
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name(2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid
SMILESCCOC(=O)c1cc(S(=O)(=O)N[C@@H](C)C(=O)O)ccc1C
InChIInChI=1S/C13H17NO6S/c1-4-20-13(17)11-7-10(6-5-8(11)2)21(18,19)14-9(3)12(15)16/h5-7,9,14H,4H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyFNYSSAWGFVRSNU-VIFPVBQESA-N
XLogP0.92
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid
CID 120968800
2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid
CID 120968689
2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid
CID 120968641
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid
CID 6462452
2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
CID 61395216
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 5-(ethylsulfamoyl)-2-methylbenzoate
CID 55401208
3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate
CID 30824220
2-[(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid
CID 43362323
methyl 5-[[(1S)-1-(4-ethylphenyl)ethyl]sulfamoyl]-2-methylbenzoate
CID 100500705
5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 83177838
5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107216134
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid (CID 120968715) is (2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid is CCOC(=O)c1cc(S(=O)(=O)N[C@@H](C)C(=O)O)ccc1C.
What is the InChIKey of (2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is FNYSSAWGFVRSNU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO6S/c1-4-20-13(17)11-7-10(6-5-8(11)2)21(18,19)14-9(3)12(15)16/h5-7,9,14H,4H2,1-3H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid?
(2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 120968715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).