(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid

C16H19NO5S — CID 13000996

IUPAC(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2.C7H8O3S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,8H,6,10H2,(H,11,12);2-5H,1H3,(H,8,9,10)/t8-;/m0./s1
InChIKeyPJIPPYXFAIWYJL-QRPNPIFTSA-N
MW337.40 g/mol
LogP1.88
Rot. Bonds4

About (2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid

(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid (PubChem CID 13000996) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
PubChem CID13000996
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2.C7H8O3S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,8H,6,10H2,(H,11,12);2-5H,1H3,(H,8,9,10)/t8-;/m0./s1
InChIKeyPJIPPYXFAIWYJL-QRPNPIFTSA-N
XLogP1.88
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)
CID 123551906
(2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid
CID 86738996
4-methylbenzenesulfonic acid;2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate
CID 71750214
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)
CID 175907488
CID 70476310
CID 70476310
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid?
The IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid (CID 13000996) is (2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for (2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid?
The InChIKey is PJIPPYXFAIWYJL-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO2.C7H8O3S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,8H,6,10H2,(H,11,12);2-5H,1H3,(H,8,9,10)/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid?
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid has a molecular weight of 337.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 13000996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).