4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid

C15H21NO4S — CID 117496275

IUPAC4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)ccc1OC1CCSC1
InChIInChI=1S/C15H21NO4S/c1-19-14-8-10(12(16)3-5-15(17)18)2-4-13(14)20-11-6-7-21-9-11/h2,4,8,11-12H,3,5-7,9,16H2,1H3,(H,17,18)
InChIKeyKRKKKEWKRHBUJV-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.44
Rot. Bonds7

About 4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid

4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid (PubChem CID 117496275) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid
PubChem CID117496275
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)ccc1OC1CCSC1
InChIInChI=1S/C15H21NO4S/c1-19-14-8-10(12(16)3-5-15(17)18)2-4-13(14)20-11-6-7-21-9-11/h2,4,8,11-12H,3,5-7,9,16H2,1H3,(H,17,18)
InChIKeyKRKKKEWKRHBUJV-UHFFFAOYSA-N
XLogP2.44
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-[3-methoxy-4-(thian-3-yloxy)phenyl]propanoic acid
CID 117496281
2-[3-methoxy-4-(thiolan-3-yloxy)phenyl]propan-1-amine
CID 117422309
4-amino-4-(4-cyclopropyl-3-methoxyphenyl)butanoic acid
CID 117376411
3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117495401
4-amino-4-(4-hydroxy-3-methoxyphenyl)butanoic acid
CID 165346911
2-[4-methoxy-3-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117424833
4-amino-4-[2-methoxy-5-(thian-4-yl)phenyl]butanoic acid
CID 117494216
3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117476009
4-amino-4-(3,4-dimethoxyphenyl)butanamide
CID 60862827
2-[3-methoxy-4-(thian-3-yloxy)phenyl]propan-1-amine
CID 117451976
3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117493373
4-amino-4-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)butanoic acid
CID 117482648

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid (CID 117496275) is 4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid is COc1cc(C(N)CCC(=O)O)ccc1OC1CCSC1.
What is the InChIKey of 4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid?
The InChIKey is KRKKKEWKRHBUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-19-14-8-10(12(16)3-5-15(17)18)2-4-13(14)20-11-6-7-21-9-11/h2,4,8,11-12H,3,5-7,9,16H2,1H3,(H,17,18).
What are the key properties of 4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid?
4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[3-methoxy-4-(thiolan-3-yloxy)phenyl]butanoic acid is sourced from PubChem (CID 117496275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).