(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide

C12H18N2O3 — CID 61149359

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H18N2O3/c1-2-5-14-12(17)9(13)6-8-3-4-10(15)11(16)7-8/h3-4,7,9,15-16H,2,5-6,13H2,1H3,(H,14,17)/t9-/m0/s1
InChIKeyQXCQPGQXUGICRT-VIFPVBQESA-N
MW238.29 g/mol
LogP0.49
Rot. Bonds5

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide (PubChem CID 61149359) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
PubChem CID61149359
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H18N2O3/c1-2-5-14-12(17)9(13)6-8-3-4-10(15)11(16)7-8/h3-4,7,9,15-16H,2,5-6,13H2,1H3,(H,14,17)/t9-/m0/s1
InChIKeyQXCQPGQXUGICRT-VIFPVBQESA-N
XLogP0.49
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
CID 61155614
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248
4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid
CID 80537759
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide
CID 61159100
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[(E)-pent-3-enyl]propanamide
CID 104861327
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]propanamide
CID 62640243
(2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 104876669
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
CID 175932180
CID 175932180
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide (CID 61149359) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide is CCCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide?
The InChIKey is QXCQPGQXUGICRT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-5-14-12(17)9(13)6-8-3-4-10(15)11(16)7-8/h3-4,7,9,15-16H,2,5-6,13H2,1H3,(H,14,17)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide has a molecular weight of 238.29 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide is sourced from PubChem (CID 61149359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).