(2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid

C17H21NO5S — CID 86738996

IUPAC(2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid
SMILESCc1ccc(C)c(S(=O)(=O)O)c1.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2.C8H10O3S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-6-3-4-7(2)8(5-6)12(9,10)11/h1-5,8H,6,10H2,(H,11,12);3-5H,1-2H3,(H,9,10,11)/t8-;/m0./s1
InChIKeyYFXTZNCMBKBNKH-QRPNPIFTSA-N
MW351.42 g/mol
LogP2.19
Rot. Bonds4

About (2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid

(2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid (PubChem CID 86738996) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid
PubChem CID86738996
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid
SMILESCc1ccc(C)c(S(=O)(=O)O)c1.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2.C8H10O3S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-6-3-4-7(2)8(5-6)12(9,10)11/h1-5,8H,6,10H2,(H,11,12);3-5H,1-2H3,(H,9,10,11)/t8-;/m0./s1
InChIKeyYFXTZNCMBKBNKH-QRPNPIFTSA-N
XLogP2.19
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.19
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

(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid
CID 65442837
(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
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid?
The IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid (CID 86738996) is (2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid?
The canonical SMILES for (2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid is Cc1ccc(C)c(S(=O)(=O)O)c1.N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid?
The InChIKey is YFXTZNCMBKBNKH-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11NO2.C8H10O3S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-6-3-4-7(2)8(5-6)12(9,10)11/h1-5,8H,6,10H2,(H,11,12);3-5H,1-2H3,(H,9,10,11)/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid?
(2S)-2-amino-3-phenylpropanoic acid;2,5-dimethylbenzenesulfonic acid has a molecular weight of 351.42 g/mol, XLogP of 2.19, 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;2,5-dimethylbenzenesulfonic acid is sourced from PubChem (CID 86738996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).