(2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid

C15H19NO7S — CID 146875903

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H](S(=O)(=O)O)C1
InChIInChI=1S/C15H19NO7S/c17-11-4-1-9(2-5-11)7-13(15(19)20)16-14(18)10-3-6-12(8-10)24(21,22)23/h1-2,4-5,10,12-13,17H,3,6-8H2,(H,16,18)(H,19,20)(H,21,22,23)/t10-,12-,13-/m0/s1
InChIKeySQMXSAHZTBRYHM-DRZSPHRISA-N
MW357.38 g/mol
LogP0.56
Rot. Bonds6

About (2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid (PubChem CID 146875903) has the molecular formula C15H19NO7S and a molecular weight of 357.38 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid
PubChem CID146875903
Molecular FormulaC15H19NO7S
Molecular Weight357.38 g/mol
Exact Mass357.09
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H](S(=O)(=O)O)C1
InChIInChI=1S/C15H19NO7S/c17-11-4-1-9(2-5-11)7-13(15(19)20)16-14(18)10-3-6-12(8-10)24(21,22)23/h1-2,4-5,10,12-13,17H,3,6-8H2,(H,16,18)(H,19,20)(H,21,22,23)/t10-,12-,13-/m0/s1
InChIKeySQMXSAHZTBRYHM-DRZSPHRISA-N
XLogP0.56
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid
CID 43209785
(2S)-3-(1H-imidazol-5-yl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid
CID 158624728
(2S)-2-(cyclohex-3-ene-1-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61152254
(2R)-3-(4-hydroxyphenyl)-2-(pyrrolidine-3-carbonylamino)propanoic acid
CID 104905636
(2R)-3-(4-hydroxyphenyl)-2-[(5-methyloxolane-3-carbonyl)amino]propanoic acid
CID 104979109
(2S)-3-(4-hydroxyphenyl)-2-[(1-propan-2-ylpiperidine-4-carbonyl)amino]propanoic acid
CID 72936509
3-(4-hydroxyphenyl)-2-[[(3R)-piperidine-3-carbonyl]amino]propanoic acid
CID 81128319
cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40729381
2-(cyclopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61187927
3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775
(2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid
CID 79754853
(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid
CID 62213856

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid (CID 146875903) is (2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H](S(=O)(=O)O)C1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is SQMXSAHZTBRYHM-DRZSPHRISA-N. The full InChI is InChI=1S/C15H19NO7S/c17-11-4-1-9(2-5-11)7-13(15(19)20)16-14(18)10-3-6-12(8-10)24(21,22)23/h1-2,4-5,10,12-13,17H,3,6-8H2,(H,16,18)(H,19,20)(H,21,22,23)/t10-,12-,13-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 357.38 g/mol, XLogP of 0.56, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[[(1S,3S)-3-sulfocyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 146875903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).