(2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid

C14H20N2O6S — CID 119238344

IUPAC(2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C14H20N2O6S/c1-3-22-11-4-6-12(7-5-11)23(20,21)15-9-8-13(17)16-10(2)14(18)19/h4-7,10,15H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyQKTGYKQYIUBIST-JTQLQIEISA-N
MW344.39 g/mol
LogP0.34
Rot. Bonds9

About (2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid

(2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid (PubChem CID 119238344) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is (2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid
PubChem CID119238344
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Name(2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C14H20N2O6S/c1-3-22-11-4-6-12(7-5-11)23(20,21)15-9-8-13(17)16-10(2)14(18)19/h4-7,10,15H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyQKTGYKQYIUBIST-JTQLQIEISA-N
XLogP0.34
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-butan-2-yl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 2458972
N-[(2S)-butan-2-yl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 2458973
2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]-4-methylpentanoic acid
CID 119188454
N-[1-(4-ethoxyphenyl)ethyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 24575222
3-[(4-ethoxyphenyl)sulfonylamino]-N-[1-(2-methylphenyl)ethyl]propanamide
CID 51149160
3-[(4-ethoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 18104811
3-[(4-ethoxyphenyl)sulfonylamino]-N-methyl-N-propan-2-ylpropanamide
CID 78843826
(2S)-2-[3-(naphthalen-2-ylsulfonylamino)propanoylamino]propanoic acid
CID 119238107
3-[(4-ethoxyphenyl)sulfonylamino]-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120653177
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792599
N-methyl-3-[[4-[2-(methylamino)-2-oxoethoxy]phenyl]sulfonylamino]propanamide
CID 100815509
N-(3-aminopropyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 119408093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid (CID 119238344) is (2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid is CCOc1ccc(S(=O)(=O)NCCC(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid?
The InChIKey is QKTGYKQYIUBIST-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-3-22-11-4-6-12(7-5-11)23(20,21)15-9-8-13(17)16-10(2)14(18)19/h4-7,10,15H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid?
(2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid has a molecular weight of 344.39 g/mol, XLogP of 0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid is sourced from PubChem (CID 119238344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).