(2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide

C16H24N2O4 — CID 66750690

IUPAC(2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide
SMILESCOc1ccc(C[C@H](N)C(=O)NC2CCOCC2)cc1OC
InChIInChI=1S/C16H24N2O4/c1-20-14-4-3-11(10-15(14)21-2)9-13(17)16(19)18-12-5-7-22-8-6-12/h3-4,10,12-13H,5-9,17H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyLRAZPWWYYGBLEZ-ZDUSSCGKSA-N
MW308.38 g/mol
LogP0.87
Rot. Bonds6

About (2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide

(2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide (PubChem CID 66750690) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide
PubChem CID66750690
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide
SMILESCOc1ccc(C[C@H](N)C(=O)NC2CCOCC2)cc1OC
InChIInChI=1S/C16H24N2O4/c1-20-14-4-3-11(10-15(14)21-2)9-13(17)16(19)18-12-5-7-22-8-6-12/h3-4,10,12-13H,5-9,17H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyLRAZPWWYYGBLEZ-ZDUSSCGKSA-N
XLogP0.87
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
2-(3,4-dimethoxyphenyl)-N-(oxolan-3-yl)acetamide
CID 77089658
2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-2-(oxan-4-yl)acetamide
CID 120790284
N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide;4-methyl-N-(oxan-4-yl)pentanamide
CID 144669624
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
CID 25232079
2-[5-(2-aminopropyl)-2-methoxyphenoxy]-N-cyclopropylacetamide
CID 60908147
methyl 2-amino-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]propanoate
CID 170884349
N-[2-(3,4-dimethoxyphenyl)ethyl]oxan-4-amine
CID 43608339
2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117421344
1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea
CID 100678473
(2R)-N-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanamide
CID 8681787
3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid
CID 117474871

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide (CID 66750690) is (2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide is COc1ccc(C[C@H](N)C(=O)NC2CCOCC2)cc1OC.
What is the InChIKey of (2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide?
The InChIKey is LRAZPWWYYGBLEZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-20-14-4-3-11(10-15(14)21-2)9-13(17)16(19)18-12-5-7-22-8-6-12/h3-4,10,12-13H,5-9,17H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide?
(2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide has a molecular weight of 308.38 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide is sourced from PubChem (CID 66750690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).