(2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid

C16H23NO6 — CID 11370772

IUPAC(2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
SMILESC=CCOC[C@H](NCc1c(OC)cc(OC)cc1OC)C(=O)O
InChIInChI=1S/C16H23NO6/c1-5-6-23-10-13(16(18)19)17-9-12-14(21-3)7-11(20-2)8-15(12)22-4/h5,7-8,13,17H,1,6,9-10H2,2-4H3,(H,18,19)/t13-/m0/s1
InChIKeyWHTPMAZWHUENBV-ZDUSSCGKSA-N
MW325.36 g/mol
LogP1.46
Rot. Bonds11

About (2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid

(2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid (PubChem CID 11370772) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is (2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
PubChem CID11370772
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name(2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
SMILESC=CCOC[C@H](NCc1c(OC)cc(OC)cc1OC)C(=O)O
InChIInChI=1S/C16H23NO6/c1-5-6-23-10-13(16(18)19)17-9-12-14(21-3)7-11(20-2)8-15(12)22-4/h5,7-8,13,17H,1,6,9-10H2,2-4H3,(H,18,19)/t13-/m0/s1
InChIKeyWHTPMAZWHUENBV-ZDUSSCGKSA-N
XLogP1.46
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
CID 174778343
N-[(2,4,6-trimethoxyphenyl)methyl]pent-4-en-2-amine
CID 115633047
methyl 3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 141372630
2-(methylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 116932024
N-ethyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanamide
CID 43399013
ethyl 2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 61498510
methyl 2-methyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 43725845
2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166671788
3-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]pentan-2-amine
CID 61463232
2-methyl-1-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110982769
2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid
CID 82364659
2-[prop-2-enyl-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid
CID 79270851

Frequently Asked Questions

What is the IUPAC name of (2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of (2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid (CID 11370772) is (2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for (2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid is C=CCOC[C@H](NCc1c(OC)cc(OC)cc1OC)C(=O)O.
What is the InChIKey of (2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
The InChIKey is WHTPMAZWHUENBV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO6/c1-5-6-23-10-13(16(18)19)17-9-12-14(21-3)7-11(20-2)8-15(12)22-4/h5,7-8,13,17H,1,6,9-10H2,2-4H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid?
(2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid has a molecular weight of 325.36 g/mol, XLogP of 1.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-prop-2-enoxy-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 11370772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).