(2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid

C10H12FNO2S — CID 118384388

IUPAC(2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid
SMILESO=C(O)[C@H](CS)N(F)Cc1ccccc1
InChIInChI=1S/C10H12FNO2S/c11-12(9(7-15)10(13)14)6-8-4-2-1-3-5-8/h1-5,9,15H,6-7H2,(H,13,14)/t9-/m0/s1
InChIKeyHYRBETBXOSLRDL-VIFPVBQESA-N
MW229.28 g/mol
LogP1.76
Rot. Bonds5

About (2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid

(2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid (PubChem CID 118384388) has the molecular formula C10H12FNO2S and a molecular weight of 229.28 g/mol. Its IUPAC name is (2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid
PubChem CID118384388
Molecular FormulaC10H12FNO2S
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name(2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid
SMILESO=C(O)[C@H](CS)N(F)Cc1ccccc1
InChIInChI=1S/C10H12FNO2S/c11-12(9(7-15)10(13)14)6-8-4-2-1-3-5-8/h1-5,9,15H,6-7H2,(H,13,14)/t9-/m0/s1
InChIKeyHYRBETBXOSLRDL-VIFPVBQESA-N
XLogP1.76
TPSA40.54 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 ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-aminoacetyl)-benzylamino]-3-sulfanylpropanoic acid
CID 174949307
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
CID 160513351
CID 160513351
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
(2S)-5-amino-2-(dibenzylamino)-5-oxopentanoic acid
CID 67573864
(2R)-2-(N-[2-[(2-phenylacetyl)amino]acetyl]anilino)-3-sulfanylpropanoic acid
CID 91506487
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
CID 87312954

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid (CID 118384388) is (2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid is O=C(O)[C@H](CS)N(F)Cc1ccccc1.
What is the InChIKey of (2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid?
The InChIKey is HYRBETBXOSLRDL-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12FNO2S/c11-12(9(7-15)10(13)14)6-8-4-2-1-3-5-8/h1-5,9,15H,6-7H2,(H,13,14)/t9-/m0/s1.
What are the key properties of (2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid?
(2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl(fluoro)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 118384388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).