(3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid

C13H17NO6 — CID 78961815

IUPAC(3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)NC=O)c(OC)c1OC
InChIInChI=1S/C13H17NO6/c1-18-10-5-4-8(12(19-2)13(10)20-3)9(14-7-15)6-11(16)17/h4-5,7,9H,6H2,1-3H3,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyHGFXXBNOZYVBON-SECBINFHSA-N
MW283.28 g/mol
LogP0.97
Rot. Bonds8

About (3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid

(3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid (PubChem CID 78961815) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is (3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid
PubChem CID78961815
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name(3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@H](CC(=O)O)NC=O)c(OC)c1OC
InChIInChI=1S/C13H17NO6/c1-18-10-5-4-8(12(19-2)13(10)20-3)9(14-7-15)6-11(16)17/h4-5,7,9H,6H2,1-3H3,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyHGFXXBNOZYVBON-SECBINFHSA-N
XLogP0.97
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.97
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

3-(dimethylamino)-3-(2,3,4-trimethoxyphenyl)propanoic acid
CID 64528349
(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid
CID 78961802
(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid
CID 78947532
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
(3R)-3-formamido-3-(3-methoxyphenyl)propanoic acid
CID 78961916
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-formamido-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 115349462
(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide
CID 29059945
3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid
CID 43410447
methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate
CID 62226416
2-(2-methylpropylamino)-2-(2,3,4-trimethoxyphenyl)acetic acid
CID 61001806

Frequently Asked Questions

What is the IUPAC name of (3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid (CID 78961815) is (3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid is COc1ccc([C@@H](CC(=O)O)NC=O)c(OC)c1OC.
What is the InChIKey of (3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid?
The InChIKey is HGFXXBNOZYVBON-SECBINFHSA-N. The full InChI is InChI=1S/C13H17NO6/c1-18-10-5-4-8(12(19-2)13(10)20-3)9(14-7-15)6-11(16)17/h4-5,7,9H,6H2,1-3H3,(H,14,15)(H,16,17)/t9-/m1/s1.
What are the key properties of (3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid?
(3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid has a molecular weight of 283.28 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 78961815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).