3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid

C18H21NO6S — CID 120512449

IUPAC3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESCOCc1ccsc1C(=O)NC(CC(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21NO6S/c1-23-10-12-6-7-26-17(12)18(22)19-13(9-16(20)21)11-4-5-14(24-2)15(8-11)25-3/h4-8,13H,9-10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyCPVCFCPVCRCASR-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.86
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid

3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 120512449) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid
PubChem CID120512449
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESCOCc1ccsc1C(=O)NC(CC(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21NO6S/c1-23-10-12-6-7-26-17(12)18(22)19-13(9-16(20)21)11-4-5-14(24-2)15(8-11)25-3/h4-8,13H,9-10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyCPVCFCPVCRCASR-UHFFFAOYSA-N
XLogP2.86
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-(4-tert-butylphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid
CID 120520488
N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(methoxymethyl)thiophene-2-carboxamide
CID 110009871
(3R)-3-(3,4-dimethoxyphenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 97209274
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 1267320
3-(3,4-dimethoxyphenyl)-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 45432925
(3S)-3-(3,4-dimethoxyphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 97201701
3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 3621497
3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 120684289
3-(3,4-dimethoxyphenyl)-3-[(6-methoxypyridine-3-carbonyl)amino]propanoic acid
CID 119107474
(3R)-3-(3,4-dimethoxyphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 95774883
3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 45468993

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid (CID 120512449) is 3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid is COCc1ccsc1C(=O)NC(CC(=O)O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is CPVCFCPVCRCASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-23-10-12-6-7-26-17(12)18(22)19-13(9-16(20)21)11-4-5-14(24-2)15(8-11)25-3/h4-8,13H,9-10H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 379.43 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 120512449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).