(2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid

C16H17NO6S — CID 87790450

IUPAC(2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid
SMILESCc1cccc(S(=O)(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)c1O
InChIInChI=1S/C16H17NO6S/c1-10-3-2-4-14(15(10)18)24(21,22)23-12-7-5-11(6-8-12)9-13(17)16(19)20/h2-8,13,18H,9,17H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyFJVLULUSFHTXTA-ZDUSSCGKSA-N
MW351.38 g/mol
LogP1.42
Rot. Bonds6

About (2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid

(2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid (PubChem CID 87790450) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid
PubChem CID87790450
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name(2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid
SMILESCc1cccc(S(=O)(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)c1O
InChIInChI=1S/C16H17NO6S/c1-10-3-2-4-14(15(10)18)24(21,22)23-12-7-5-11(6-8-12)9-13(17)16(19)20/h2-8,13,18H,9,17H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyFJVLULUSFHTXTA-ZDUSSCGKSA-N
XLogP1.42
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid
CID 51049475
2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 130202342
disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride
CID 174818763
(2S)-2-amino-3-[4-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 151523268
(2R)-2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid
CID 67254356
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine
CID 174666785
(2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid
CID 118391030
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
(2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid
CID 163973017
2-amino-3-phenylpropanoic acid;azane
CID 174393642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid (CID 87790450) is (2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid is Cc1cccc(S(=O)(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)c1O.
What is the InChIKey of (2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid?
The InChIKey is FJVLULUSFHTXTA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-10-3-2-4-14(15(10)18)24(21,22)23-12-7-5-11(6-8-12)9-13(17)16(19)20/h2-8,13,18H,9,17H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid?
(2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid has a molecular weight of 351.38 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(2-hydroxy-3-methylphenyl)sulfonyloxyphenyl]propanoic acid is sourced from PubChem (CID 87790450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).