(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide

C12H18N2O4 — CID 29059945

IUPAC(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide
SMILESCOc1ccc([C@@H](N)CC(N)=O)c(OC)c1OC
InChIInChI=1S/C12H18N2O4/c1-16-9-5-4-7(8(13)6-10(14)15)11(17-2)12(9)18-3/h4-5,8H,6,13H2,1-3H3,(H2,14,15)/t8-/m0/s1
InChIKeyDQFLBZHSHBRAIS-QMMMGPOBSA-N
MW254.29 g/mol
LogP0.59
Rot. Bonds6

About (3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide

(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide (PubChem CID 29059945) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide
PubChem CID29059945
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide
SMILESCOc1ccc([C@@H](N)CC(N)=O)c(OC)c1OC
InChIInChI=1S/C12H18N2O4/c1-16-9-5-4-7(8(13)6-10(14)15)11(17-2)12(9)18-3/h4-5,8H,6,13H2,1-3H3,(H2,14,15)/t8-/m0/s1
InChIKeyDQFLBZHSHBRAIS-QMMMGPOBSA-N
XLogP0.59
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-(2,3-dimethoxyphenyl)propanamide
CID 43147937
(2R)-2-amino-2-(2,3,4-trimethoxyphenyl)ethanol
CID 42579797
5-amino-3-methyl-5-(2,3,4-trimethoxyphenyl)pentanoic acid
CID 62942194
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
3-amino-3-(2,4-dimethoxyphenyl)propanamide
CID 23366621
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-amino-3-(4,5-dimethoxy-2-methylphenyl)propanamide
CID 116850956
(1R)-4-methyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
CID 171199872
3-amino-3-(2-hydroxy-3-methoxyphenyl)propanamide
CID 170875664
3-amino-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 170875743
methyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945069
methyl (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 171245129

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide?
The IUPAC name of (3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide (CID 29059945) is (3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide is COc1ccc([C@@H](N)CC(N)=O)c(OC)c1OC.
What is the InChIKey of (3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide?
The InChIKey is DQFLBZHSHBRAIS-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-16-9-5-4-7(8(13)6-10(14)15)11(17-2)12(9)18-3/h4-5,8H,6,13H2,1-3H3,(H2,14,15)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide?
(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide has a molecular weight of 254.29 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide is sourced from PubChem (CID 29059945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).