3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid

C10H12FNO2S — CID 90694033

IUPAC3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid
SMILESNC(CC(=O)O)SCc1ccc(F)cc1
InChIInChI=1S/C10H12FNO2S/c11-8-3-1-7(2-4-8)6-15-9(12)5-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)
InChIKeyOMZZLARQVFQWNZ-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.82
Rot. Bonds5

About 3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid

3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid (PubChem CID 90694033) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid
PubChem CID90694033
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid
SMILESNC(CC(=O)O)SCc1ccc(F)cc1
InChIInChI=1S/C10H12FNO2S/c11-8-3-1-7(2-4-8)6-15-9(12)5-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)
InChIKeyOMZZLARQVFQWNZ-UHFFFAOYSA-N
XLogP1.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-amino-5-fluorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 105345258
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64894788
5-(4-fluorophenyl)-4-oxo-3-phenylpentanoic acid
CID 19982758
4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 81063431
2-[4-[2-[(4-fluorophenyl)methylsulfanyl]-3-methoxy-3-oxopropyl]phenoxy]acetic acid
CID 139846142
3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid
CID 82918744
(3R)-3-(4-fluorophenyl)-3-hydroxypropanoic acid
CID 89304540
4-(4-fluorophenyl)-3-(iodoamino)butanoic acid
CID 154929108
5-amino-3-(4-fluorobenzoyl)pentanoic acid
CID 171115074
(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid
CID 69228997
6-(4-fluorophenyl)-3-hydroxyhexanoic acid
CID 69088979

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid (CID 90694033) is 3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid is NC(CC(=O)O)SCc1ccc(F)cc1.
What is the InChIKey of 3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid?
The InChIKey is OMZZLARQVFQWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO2S/c11-8-3-1-7(2-4-8)6-15-9(12)5-10(13)14/h1-4,9H,5-6,12H2,(H,13,14).
What are the key properties of 3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid?
3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 90694033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).