(2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid

C17H16N2O4S — CID 175939377

IUPAC(2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)c(O)c1)NCc1ccc(N=C=S)cc1
InChIInChI=1S/C17H16N2O4S/c20-15-6-3-12(8-16(15)21)7-14(17(22)23)18-9-11-1-4-13(5-2-11)19-10-24/h1-6,8,14,18,20-21H,7,9H2,(H,22,23)/t14-/m0/s1
InChIKeyDCGLIYFPOOGRSL-AWEZNQCLSA-N
MW344.39 g/mol
LogP2.62
Rot. Bonds7

About (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid

(2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid (PubChem CID 175939377) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid
PubChem CID175939377
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name(2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)c(O)c1)NCc1ccc(N=C=S)cc1
InChIInChI=1S/C17H16N2O4S/c20-15-6-3-12(8-16(15)21)7-14(17(22)23)18-9-11-1-4-13(5-2-11)19-10-24/h1-6,8,14,18,20-21H,7,9H2,(H,22,23)/t14-/m0/s1
InChIKeyDCGLIYFPOOGRSL-AWEZNQCLSA-N
XLogP2.62
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
(2S)-3-(3,4-dihydroxyphenyl)-2-(sulfamoylamino)propanoic acid
CID 104985718
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
2-(2-diazohydrazinyl)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 19107651
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
3-(3,4-dihydroxyphenyl)-2-(dimethylsulfamoylamino)propanoic acid
CID 3251990
3-(3,4-dihydroxyphenyl)-2-(ethylsulfonylamino)propanoic acid
CID 61069877
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 24738911

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid (CID 175939377) is (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid is O=C(O)[C@H](Cc1ccc(O)c(O)c1)NCc1ccc(N=C=S)cc1.
What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid?
The InChIKey is DCGLIYFPOOGRSL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N2O4S/c20-15-6-3-12(8-16(15)21)7-14(17(22)23)18-9-11-1-4-13(5-2-11)19-10-24/h1-6,8,14,18,20-21H,7,9H2,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid?
(2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid has a molecular weight of 344.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydroxyphenyl)-2-[(4-isothiocyanatophenyl)methylamino]propanoic acid is sourced from PubChem (CID 175939377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).