(2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide

C16H21N3O2 — CID 61156311

IUPAC(2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide
SMILESCc1ccc(CNC(=O)[C@@H](N)Cc2ccc(O)cc2)n1C
InChIInChI=1S/C16H21N3O2/c1-11-3-6-13(19(11)2)10-18-16(21)15(17)9-12-4-7-14(20)8-5-12/h3-8,15,20H,9-10,17H2,1-2H3,(H,18,21)/t15-/m0/s1
InChIKeyDKJXDUQHXFNVRT-HNNXBMFYSA-N
MW287.36 g/mol
LogP1.23
Rot. Bonds5

About (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 61156311) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide
PubChem CID61156311
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide
SMILESCc1ccc(CNC(=O)[C@@H](N)Cc2ccc(O)cc2)n1C
InChIInChI=1S/C16H21N3O2/c1-11-3-6-13(19(11)2)10-18-16(21)15(17)9-12-4-7-14(20)8-5-12/h3-8,15,20H,9-10,17H2,1-2H3,(H,18,21)/t15-/m0/s1
InChIKeyDKJXDUQHXFNVRT-HNNXBMFYSA-N
XLogP1.23
TPSA80.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(4-hydroxyphenyl)-N-[(4-methylphenyl)methyl]propanamide
CID 76892661
(2R)-2-amino-N-[(4-fluorophenyl)methyl]-3-(4-hydroxyphenyl)propanamide
CID 104904605
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 61156108
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904759
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006
(2R)-2-amino-3-(4-hydroxyphenyl)-N-[(6-methyl-3-pyridinyl)methyl]propanamide
CID 104905125
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(2-pyrrol-1-ylethyl)propanamide
CID 106391024
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 61148298
2-amino-3-(4-hydroxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 76893887
2-amino-3-(4-hydroxyphenyl)-N-(2-piperidin-1-ylethyl)propanamide
CID 76905886
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(1,3-thiazol-5-ylmethyl)propanamide
CID 104905604
(2S)-2-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide
CID 106371782

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide (CID 61156311) is (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide is Cc1ccc(CNC(=O)[C@@H](N)Cc2ccc(O)cc2)n1C.
What is the InChIKey of (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is DKJXDUQHXFNVRT-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-3-6-13(19(11)2)10-18-16(21)15(17)9-12-4-7-14(20)8-5-12/h3-8,15,20H,9-10,17H2,1-2H3,(H,18,21)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 287.36 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 61156311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).