3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid

C12H15NO5 — CID 117385433

IUPAC3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid
SMILESCOc1c(C=O)ccc(C(N)CC(=O)O)c1OC
InChIInChI=1S/C12H15NO5/c1-17-11-7(6-14)3-4-8(12(11)18-2)9(13)5-10(15)16/h3-4,6,9H,5,13H2,1-2H3,(H,15,16)
InChIKeyLFVWVKIODNIGOZ-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.99
Rot. Bonds6

About 3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid

3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid (PubChem CID 117385433) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid
PubChem CID117385433
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid
SMILESCOc1c(C=O)ccc(C(N)CC(=O)O)c1OC
InChIInChI=1S/C12H15NO5/c1-17-11-7(6-14)3-4-8(12(11)18-2)9(13)5-10(15)16/h3-4,6,9H,5,13H2,1-2H3,(H,15,16)
InChIKeyLFVWVKIODNIGOZ-UHFFFAOYSA-N
XLogP0.99
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid
CID 117350252
3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid
CID 117464346
3-amino-3-(3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117319634
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
5-amino-3-methyl-5-(2,3,4-trimethoxyphenyl)pentanoic acid
CID 62942194
3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid
CID 117401245
(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide
CID 29059945
3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid
CID 117381131
(3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid
CID 9152418
4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid
CID 117383557
3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117445111

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid (CID 117385433) is 3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid is COc1c(C=O)ccc(C(N)CC(=O)O)c1OC.
What is the InChIKey of 3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid?
The InChIKey is LFVWVKIODNIGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-17-11-7(6-14)3-4-8(12(11)18-2)9(13)5-10(15)16/h3-4,6,9H,5,13H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid?
3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117385433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).