3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid

C19H23NO5S — CID 59771694

IUPAC3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid
SMILESO=C(OCc1ccccc1)[C@@H](Cc1ccccc1)NCCCS(=O)(=O)O
InChIInChI=1S/C19H23NO5S/c21-19(25-15-17-10-5-2-6-11-17)18(14-16-8-3-1-4-9-16)20-12-7-13-26(22,23)24/h1-6,8-11,18,20H,7,12-15H2,(H,22,23,24)/t18-/m1/s1
InChIKeyONOUJNYJNSFUHB-GOSISDBHSA-N
MW377.46 g/mol
LogP2.21
Rot. Bonds10

About 3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid

3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 59771694) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid
PubChem CID59771694
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid
SMILESO=C(OCc1ccccc1)[C@@H](Cc1ccccc1)NCCCS(=O)(=O)O
InChIInChI=1S/C19H23NO5S/c21-19(25-15-17-10-5-2-6-11-17)18(14-16-8-3-1-4-9-16)20-12-7-13-26(22,23)24/h1-6,8-11,18,20H,7,12-15H2,(H,22,23,24)/t18-/m1/s1
InChIKeyONOUJNYJNSFUHB-GOSISDBHSA-N
XLogP2.21
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid
CID 142978331
3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid
CID 59771621
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-3-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propane-1-sulfonic acid;(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid
CID 160825315
3-(1,2-diphenylethylamino)propane-1-sulfonic acid
CID 15086169
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 46208268
3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid
CID 59745169
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate
CID 132989949
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid
CID 87150595

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid (CID 59771694) is 3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid is O=C(OCc1ccccc1)[C@@H](Cc1ccccc1)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is ONOUJNYJNSFUHB-GOSISDBHSA-N. The full InChI is InChI=1S/C19H23NO5S/c21-19(25-15-17-10-5-2-6-11-17)18(14-16-8-3-1-4-9-16)20-12-7-13-26(22,23)24/h1-6,8-11,18,20H,7,12-15H2,(H,22,23,24)/t18-/m1/s1.
What are the key properties of 3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid?
3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 377.46 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59771694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).