(2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid

C13H17NO7S — CID 120968720

IUPAC(2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid
SMILESCCOC(=O)c1ccc(OC)c(S(=O)(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C13H17NO7S/c1-4-21-13(17)9-5-6-10(20-3)11(7-9)22(18,19)14-8(2)12(15)16/h5-8,14H,4H2,1-3H3,(H,15,16)/t8-/m0/s1
InChIKeyKNWXYOWWNHGVHK-QMMMGPOBSA-N
MW331.35 g/mol
LogP0.62
Rot. Bonds7

About (2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid

(2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid (PubChem CID 120968720) has the molecular formula C13H17NO7S and a molecular weight of 331.35 g/mol. Its IUPAC name is (2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid
PubChem CID120968720
Molecular FormulaC13H17NO7S
Molecular Weight331.35 g/mol
Exact Mass331.07
IUPAC Name(2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid
SMILESCCOC(=O)c1ccc(OC)c(S(=O)(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C13H17NO7S/c1-4-21-13(17)9-5-6-10(20-3)11(7-9)22(18,19)14-8(2)12(15)16/h5-8,14H,4H2,1-3H3,(H,15,16)/t8-/m0/s1
InChIKeyKNWXYOWWNHGVHK-QMMMGPOBSA-N
XLogP0.62
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid
CID 120968645
(2S)-2-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]propanoic acid
CID 122069816
3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557
(4-phenylphenyl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 16598631
3-(1-hydroxybutan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43416589
(2S)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanamide
CID 7393332
(2R)-3-hydroxy-2-[(2-methoxy-5-methylphenyl)sulfonylamino]propanoic acid
CID 80751486
N-butan-2-yl-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 45373494
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 41121739
(2R)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid
CID 120968800
(2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid
CID 120968715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid (CID 120968720) is (2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid is CCOC(=O)c1ccc(OC)c(S(=O)(=O)N[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is KNWXYOWWNHGVHK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17NO7S/c1-4-21-13(17)9-5-6-10(20-3)11(7-9)22(18,19)14-8(2)12(15)16/h5-8,14H,4H2,1-3H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid?
(2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 331.35 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 120968720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).