2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid

C20H25N3O5S — CID 46208268

IUPAC2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C20H25N3O5S/c21-17(13-15-7-3-1-4-8-15)19(24)23-18(14-16-9-5-2-6-10-16)20(25)22-11-12-29(26,27)28/h1-10,17-18H,11-14,21H2,(H,22,25)(H,23,24)(H,26,27,28)/t17-,18-/m0/s1
InChIKeyAYIISPLCGXBGHS-ROUUACIJSA-N
MW419.50 g/mol
LogP0.29
Rot. Bonds10

About 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid

2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid (PubChem CID 46208268) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
PubChem CID46208268
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C20H25N3O5S/c21-17(13-15-7-3-1-4-8-15)19(24)23-18(14-16-9-5-2-6-10-16)20(25)22-11-12-29(26,27)28/h1-10,17-18H,11-14,21H2,(H,22,25)(H,23,24)(H,26,27,28)/t17-,18-/m0/s1
InChIKeyAYIISPLCGXBGHS-ROUUACIJSA-N
XLogP0.29
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]ethanesulfonic acid
CID 142913661
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80750444
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutane-1-sulfonic acid
CID 15929428
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 102144078
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 71379764
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71379751
(2S)-2-amino-3-phenyl-N-[2-(propan-2-ylsulfamoyl)ethyl]propanamide;hydrochloride
CID 119309214

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid (CID 46208268) is 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid is N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid?
The InChIKey is AYIISPLCGXBGHS-ROUUACIJSA-N. The full InChI is InChI=1S/C20H25N3O5S/c21-17(13-15-7-3-1-4-8-15)19(24)23-18(14-16-9-5-2-6-10-16)20(25)22-11-12-29(26,27)28/h1-10,17-18H,11-14,21H2,(H,22,25)(H,23,24)(H,26,27,28)/t17-,18-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid?
2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid has a molecular weight of 419.50 g/mol, XLogP of 0.29, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 46208268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).