3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid

C14H14ClNO4 — CID 53417405

IUPAC3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(C(N)CC(=O)O)o2)cc1Cl
InChIInChI=1S/C14H14ClNO4/c1-19-12-3-2-8(6-9(12)15)11-4-5-13(20-11)10(16)7-14(17)18/h2-6,10H,7,16H2,1H3,(H,17,18)
InChIKeyADQSNPFZBZUMEN-UHFFFAOYSA-N
MW295.72 g/mol
LogP3.08
Rot. Bonds5

About 3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid

3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid (PubChem CID 53417405) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is 3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid
PubChem CID53417405
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(C(N)CC(=O)O)o2)cc1Cl
InChIInChI=1S/C14H14ClNO4/c1-19-12-3-2-8(6-9(12)15)11-4-5-13(20-11)10(16)7-14(17)18/h2-6,10H,7,16H2,1H3,(H,17,18)
InChIKeyADQSNPFZBZUMEN-UHFFFAOYSA-N
XLogP3.08
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
(3S)-3-amino-3-[5-(3,4-dichlorophenyl)furan-2-yl]propanamide
CID 124514752
1-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]butan-2-amine
CID 170889123
4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid
CID 66098134
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119
3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid
CID 65021359
3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid
CID 135367082
1-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-N-methylmethanamine
CID 4724470
4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid
CID 66090246
methyl (E)-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]but-2-enoate
CID 110447318
3-amino-3-(3-chloro-4-methoxyphenyl)propanehydrazide
CID 116848735

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid?
The IUPAC name of 3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid (CID 53417405) is 3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid is COc1ccc(-c2ccc(C(N)CC(=O)O)o2)cc1Cl.
What is the InChIKey of 3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid?
The InChIKey is ADQSNPFZBZUMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4/c1-19-12-3-2-8(6-9(12)15)11-4-5-13(20-11)10(16)7-14(17)18/h2-6,10H,7,16H2,1H3,(H,17,18).
What are the key properties of 3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid?
3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid has a molecular weight of 295.72 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]propanoic acid is sourced from PubChem (CID 53417405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).