(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide

C14H19N3O4 — CID 106255777

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide
SMILESCN1CCC(NC(=O)[C@@H](N)Cc2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C14H19N3O4/c1-17-5-4-10(14(17)21)16-13(20)9(15)6-8-2-3-11(18)12(19)7-8/h2-3,7,9-10,18-19H,4-6,15H2,1H3,(H,16,20)/t9-,10?/m0/s1
InChIKeyZLLBWSONMSNLJG-RGURZIINSA-N
MW293.32 g/mol
LogP-0.69
Rot. Bonds4

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide (PubChem CID 106255777) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide
PubChem CID106255777
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide
SMILESCN1CCC(NC(=O)[C@@H](N)Cc2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C14H19N3O4/c1-17-5-4-10(14(17)21)16-13(20)9(15)6-8-2-3-11(18)12(19)7-8/h2-3,7,9-10,18-19H,4-6,15H2,1H3,(H,16,20)/t9-,10?/m0/s1
InChIKeyZLLBWSONMSNLJG-RGURZIINSA-N
XLogP-0.69
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.69
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

(2R)-2-amino-3-(4-hydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide
CID 106255831
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide
CID 61465060
(2R)-2-amino-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)pentanamide
CID 106255828
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 61147960
2-methoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide
CID 103681220
(2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 104876669
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 61148268
2-amino-3-(4-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)propanamide
CID 76893768
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61154345
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide
CID 107413259
1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[(2S)-1-naphthalen-2-ylpropan-2-yl]urea
CID 95774040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide (CID 106255777) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide is CN1CCC(NC(=O)[C@@H](N)Cc2ccc(O)c(O)c2)C1=O.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide?
The InChIKey is ZLLBWSONMSNLJG-RGURZIINSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-17-5-4-10(14(17)21)16-13(20)9(15)6-8-2-3-11(18)12(19)7-8/h2-3,7,9-10,18-19H,4-6,15H2,1H3,(H,16,20)/t9-,10?/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide has a molecular weight of 293.32 g/mol, XLogP of -0.69, 4 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-(1-methyl-2-oxopyrrolidin-3-yl)propanamide is sourced from PubChem (CID 106255777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).