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

C14H21N3O3 — CID 61465060

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide
SMILESCN1CCC(NC(=O)[C@@H](N)Cc2ccc(O)c(O)c2)C1
InChIInChI=1S/C14H21N3O3/c1-17-5-4-10(8-17)16-14(20)11(15)6-9-2-3-12(18)13(19)7-9/h2-3,7,10-11,18-19H,4-6,8,15H2,1H3,(H,16,20)/t10?,11-/m0/s1
InChIKeyAIJBPUDBZUQRKO-DTIOYNMSSA-N
MW279.34 g/mol
LogP-0.21
Rot. Bonds4

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

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide (PubChem CID 61465060) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide
PubChem CID61465060
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide
SMILESCN1CCC(NC(=O)[C@@H](N)Cc2ccc(O)c(O)c2)C1
InChIInChI=1S/C14H21N3O3/c1-17-5-4-10(8-17)16-14(20)11(15)6-9-2-3-12(18)13(19)7-9/h2-3,7,10-11,18-19H,4-6,8,15H2,1H3,(H,16,20)/t10?,11-/m0/s1
InChIKeyAIJBPUDBZUQRKO-DTIOYNMSSA-N
XLogP-0.21
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.21
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-(4-hydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide
CID 61465095
(2R)-2-amino-N-(1-methylpyrrolidin-3-yl)-3-phenylpropanamide
CID 78985707
2-amino-3-(4-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)propanamide
CID 76893768
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)propanamide
CID 106255777
(2S)-2-amino-N-(1-methylpiperidin-4-yl)-3-phenylpropanamide
CID 91079232
(2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 104876669
(2S)-2-amino-N-(cyclohexylmethyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61154345
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 61147960
4-amino-5-[(1-methylpyrrolidin-3-yl)amino]-5-oxopentanoic acid
CID 64888566
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(3-methylcyclopentyl)methyl]propanamide
CID 107413259
2-amino-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-phenylpropanamide
CID 119868626
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 61148268

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide (CID 61465060) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide is CN1CCC(NC(=O)[C@@H](N)Cc2ccc(O)c(O)c2)C1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide?
The InChIKey is AIJBPUDBZUQRKO-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-17-5-4-10(8-17)16-14(20)11(15)6-9-2-3-12(18)13(19)7-9/h2-3,7,10-11,18-19H,4-6,8,15H2,1H3,(H,16,20)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methylpyrrolidin-3-yl)propanamide has a molecular weight of 279.34 g/mol, XLogP of -0.21, 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-methylpyrrolidin-3-yl)propanamide is sourced from PubChem (CID 61465060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).