2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid

C11H11NO5 — CID 88907997

IUPAC2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid
SMILESNC(Cc1ccc(C=O)c(OC=O)c1)C(=O)O
InChIInChI=1S/C11H11NO5/c12-9(11(15)16)3-7-1-2-8(5-13)10(4-7)17-6-14/h1-2,4-6,9H,3,12H2,(H,15,16)
InChIKeyIKUJRTJTDLBIHX-UHFFFAOYSA-N
MW237.21 g/mol
LogP-0.01
Rot. Bonds6

About 2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid

2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid (PubChem CID 88907997) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid
PubChem CID88907997
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid
SMILESNC(Cc1ccc(C=O)c(OC=O)c1)C(=O)O
InChIInChI=1S/C11H11NO5/c12-9(11(15)16)3-7-1-2-8(5-13)10(4-7)17-6-14/h1-2,4-6,9H,3,12H2,(H,15,16)
InChIKeyIKUJRTJTDLBIHX-UHFFFAOYSA-N
XLogP-0.01
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 5-0.01
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

(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
(2S)-2-amino-3-(3-benzoyloxy-4-cyanophenyl)propanoic acid
CID 139968556
[4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate
CID 131699147
3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid
CID 170879558
2-amino-3-[3,4-bis(4,4-dimethylpentanoyloxy)phenyl]propanoic acid
CID 77437238
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
(2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid
CID 141453550
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
CID 175932180
CID 175932180
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
(2R)-2-amino-3-(3,4-dimethylphenyl)propanoic acid
CID 56845605
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid (CID 88907997) is 2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid is NC(Cc1ccc(C=O)c(OC=O)c1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid?
The InChIKey is IKUJRTJTDLBIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c12-9(11(15)16)3-7-1-2-8(5-13)10(4-7)17-6-14/h1-2,4-6,9H,3,12H2,(H,15,16).
What are the key properties of 2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid?
2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid has a molecular weight of 237.21 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid is sourced from PubChem (CID 88907997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).