(2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid

C16H18N2O5S — CID 69073964

IUPAC(2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(O)c(N)c2)C(=O)O)cc1
InChIInChI=1S/C16H18N2O5S/c1-10-2-5-12(6-3-10)24(22,23)18-14(16(20)21)9-11-4-7-15(19)13(17)8-11/h2-8,14,18-19H,9,17H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyICGOHCBTZZWHHV-AWEZNQCLSA-N
MW350.40 g/mol
LogP1.26
Rot. Bonds6

About (2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid

(2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 69073964) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is (2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID69073964
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name(2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(O)c(N)c2)C(=O)O)cc1
InChIInChI=1S/C16H18N2O5S/c1-10-2-5-12(6-3-10)24(22,23)18-14(16(20)21)9-11-4-7-15(19)13(17)8-11/h2-8,14,18-19H,9,17H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyICGOHCBTZZWHHV-AWEZNQCLSA-N
XLogP1.26
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 36688296
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
CID 104985718
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
3-(3-acetamido-4-hydroxy-2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 89127800
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 2298857
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 69073964) is (2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(O)c(N)c2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is ICGOHCBTZZWHHV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-10-2-5-12(6-3-10)24(22,23)18-14(16(20)21)9-11-4-7-15(19)13(17)8-11/h2-8,14,18-19H,9,17H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
(2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 350.40 g/mol, XLogP of 1.26, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-amino-4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 69073964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).