(2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid

C13H17NO6S — CID 61152123

IUPAC(2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid
SMILESCS(=O)(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-21(19,20)7-6-12(16)14-11(13(17)18)8-9-2-4-10(15)5-3-9/h2-5,11,15H,6-8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyICYURLZFOHLPSS-NSHDSACASA-N
MW315.35 g/mol
LogP-0.06
Rot. Bonds7

About (2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid (PubChem CID 61152123) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid
PubChem CID61152123
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid
SMILESCS(=O)(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-21(19,20)7-6-12(16)14-11(13(17)18)8-9-2-4-10(15)5-3-9/h2-5,11,15H,6-8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyICYURLZFOHLPSS-NSHDSACASA-N
XLogP-0.06
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
CID 61162507
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
CID 104904437
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
(2R)-3-(4-hydroxyphenyl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870731
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 77250264
(2S)-3-(4-hydroxyphenyl)-2-(propan-2-ylsulfonylamino)propanoic acid
CID 61144542

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid (CID 61152123) is (2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid is CS(=O)(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid?
The InChIKey is ICYURLZFOHLPSS-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO6S/c1-21(19,20)7-6-12(16)14-11(13(17)18)8-9-2-4-10(15)5-3-9/h2-5,11,15H,6-8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid has a molecular weight of 315.35 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid is sourced from PubChem (CID 61152123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).