3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid

C16H17NO3S — CID 123522438

IUPAC3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid
SMILESNc1cc(OCc2ccccc2)ccc1SCCC(=O)O
InChIInChI=1S/C16H17NO3S/c17-14-10-13(20-11-12-4-2-1-3-5-12)6-7-15(14)21-9-8-16(18)19/h1-7,10H,8-9,11,17H2,(H,18,19)
InChIKeyNQCKUAMZULFTIC-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.41
Rot. Bonds7

About 3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid

3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid (PubChem CID 123522438) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid
PubChem CID123522438
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid
SMILESNc1cc(OCc2ccccc2)ccc1SCCC(=O)O
InChIInChI=1S/C16H17NO3S/c17-14-10-13(20-11-12-4-2-1-3-5-12)6-7-15(14)21-9-8-16(18)19/h1-7,10H,8-9,11,17H2,(H,18,19)
InChIKeyNQCKUAMZULFTIC-UHFFFAOYSA-N
XLogP3.41
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 123906033
3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid
CID 145147902
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 61320071
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
2-amino-4-phenylmethoxybenzenesulfonamide
CID 79466915
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
benzyl 2,3-diamino-5-phenylmethoxybenzoate
CID 66940596
3-hydroxy-3-(4-phenylmethoxyphenyl)propanamide
CID 110024303
(2-aminophenyl)-(3-phenylmethoxyphenyl)methanone
CID 14903626

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid (CID 123522438) is 3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid is Nc1cc(OCc2ccccc2)ccc1SCCC(=O)O.
What is the InChIKey of 3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid?
The InChIKey is NQCKUAMZULFTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c17-14-10-13(20-11-12-4-2-1-3-5-12)6-7-15(14)21-9-8-16(18)19/h1-7,10H,8-9,11,17H2,(H,18,19).
What are the key properties of 3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid?
3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-phenylmethoxyphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 123522438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).