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

C13H20N2O4 — CID 64912248

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
SMILESCC(O)CCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H20N2O4/c1-8(16)4-5-15-13(19)10(14)6-9-2-3-11(17)12(18)7-9/h2-3,7-8,10,16-18H,4-6,14H2,1H3,(H,15,19)/t8?,10-/m0/s1
InChIKeyWMQDOVIOGCIIEQ-HTLJXXAVSA-N
MW268.31 g/mol
LogP-0.15
Rot. Bonds6

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

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide (PubChem CID 64912248) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
PubChem CID64912248
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
SMILESCC(O)CCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C13H20N2O4/c1-8(16)4-5-15-13(19)10(14)6-9-2-3-11(17)12(18)7-9/h2-3,7-8,10,16-18H,4-6,14H2,1H3,(H,15,19)/t8?,10-/m0/s1
InChIKeyWMQDOVIOGCIIEQ-HTLJXXAVSA-N
XLogP-0.15
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-(3-hydroxybutyl)propanamide 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

4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid
CID 80537759
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-propylpropanamide
CID 61149359
(2S)-2-amino-N-(3-aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 61275867
(2S)-2-amino-N-[(3R)-3-hydroxybutyl]-3-phenylpropanamide
CID 97183881
(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-[(E)-pent-3-enyl]propanamide
CID 104861327
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(2-ethoxyethyl)propanamide
CID 61155614
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[2-(dimethylamino)propyl]propanamide
CID 61159100
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 61467841
(2S)-2-amino-N-(3-cyclopropylpropyl)-3-(3,4-dihydroxyphenyl)propanamide
CID 104876669
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide (CID 64912248) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide is CC(O)CCNC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide?
The InChIKey is WMQDOVIOGCIIEQ-HTLJXXAVSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8(16)4-5-15-13(19)10(14)6-9-2-3-11(17)12(18)7-9/h2-3,7-8,10,16-18H,4-6,14H2,1H3,(H,15,19)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide has a molecular weight of 268.31 g/mol, XLogP of -0.15, 6 rotatable bonds, 5 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-(3-hydroxybutyl)propanamide is sourced from PubChem (CID 64912248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).