3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid

C13H20N2O5S — CID 59771621

IUPAC3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid
SMILESCOC(=O)[C@@H](Cc1ccc(N)cc1)NCCCS(=O)(=O)O
InChIInChI=1S/C13H20N2O5S/c1-20-13(16)12(15-7-2-8-21(17,18)19)9-10-3-5-11(14)6-4-10/h3-6,12,15H,2,7-9,14H2,1H3,(H,17,18,19)/t12-/m1/s1
InChIKeyGBKZXBBAZJPYHY-GFCCVEGCSA-N
MW316.38 g/mol
LogP0.22
Rot. Bonds8

About 3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid

3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 59771621) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid
PubChem CID59771621
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid
SMILESCOC(=O)[C@@H](Cc1ccc(N)cc1)NCCCS(=O)(=O)O
InChIInChI=1S/C13H20N2O5S/c1-20-13(16)12(15-7-2-8-21(17,18)19)9-10-3-5-11(14)6-4-10/h3-6,12,15H,2,7-9,14H2,1H3,(H,17,18,19)/t12-/m1/s1
InChIKeyGBKZXBBAZJPYHY-GFCCVEGCSA-N
XLogP0.22
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid
CID 59771694
ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid
CID 142978331
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate
CID 129363549
methyl (2R)-2-(but-3-ynylamino)-3-(4-methoxyphenyl)propanoate
CID 24938361
2-[(4-aminophenyl)methylamino]ethanesulfonic acid
CID 21407783
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl 2-(2-azidoethylamino)-3-phenylpropanoate
CID 66190227
methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
CID 20640313
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate)
CID 88703021
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid (CID 59771621) is 3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid is COC(=O)[C@@H](Cc1ccc(N)cc1)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is GBKZXBBAZJPYHY-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-20-13(16)12(15-7-2-8-21(17,18)19)9-10-3-5-11(14)6-4-10/h3-6,12,15H,2,7-9,14H2,1H3,(H,17,18,19)/t12-/m1/s1.
What are the key properties of 3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid?
3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 316.38 g/mol, XLogP of 0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59771621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).