(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide

C15H18N2O3S — CID 61148881

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCCc1cccs1
InChIInChI=1S/C15H18N2O3S/c16-12(8-10-3-4-13(18)14(19)9-10)15(20)17-6-5-11-2-1-7-21-11/h1-4,7,9,12,18-19H,5-6,8,16H2,(H,17,20)/t12-/m0/s1
InChIKeyIWUWTKREFSEASK-LBPRGKRZSA-N
MW306.39 g/mol
LogP1.39
Rot. Bonds6

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide (PubChem CID 61148881) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide
PubChem CID61148881
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide
SMILESN[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCCc1cccs1
InChIInChI=1S/C15H18N2O3S/c16-12(8-10-3-4-13(18)14(19)9-10)15(20)17-6-5-11-2-1-7-21-11/h1-4,7,9,12,18-19H,5-6,8,16H2,(H,17,20)/t12-/m0/s1
InChIKeyIWUWTKREFSEASK-LBPRGKRZSA-N
XLogP1.39
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(2S)-2-amino-4-phenyl-N-(2-thiophen-2-ylethyl)butanamide
CID 104983787
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(E)-pent-3-enyl]propanamide
CID 104861327
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]propanamide
CID 62640243
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
CID 61155614
4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid
CID 80537759
2-amino-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide
CID 24704735
(2S)-2-amino-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 170910029
(2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 104876669
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide;dihydrochloride
CID 119687948

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide (CID 61148881) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide is N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCCc1cccs1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide?
The InChIKey is IWUWTKREFSEASK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N2O3S/c16-12(8-10-3-4-13(18)14(19)9-10)15(20)17-6-5-11-2-1-7-21-11/h1-4,7,9,12,18-19H,5-6,8,16H2,(H,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide has a molecular weight of 306.39 g/mol, XLogP of 1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-thiophen-2-ylethyl)propanamide is sourced from PubChem (CID 61148881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).