(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane

C10H14FNO2S — CID 158527905

IUPAC(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
SMILESCN[C@@H](Cc1cccc(F)c1)C(=O)O.S
InChIInChI=1S/C10H12FNO2.H2S/c1-12-9(10(13)14)6-7-3-2-4-8(11)5-7;/h2-5,9,12H,6H2,1H3,(H,13,14);1H2/t9-;/m0./s1
InChIKeyHMZWKYSNWKVLHL-FVGYRXGTSA-N
MW231.29 g/mol
LogP1.15
Rot. Bonds4

About (2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane

(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane (PubChem CID 158527905) has the molecular formula C10H14FNO2S and a molecular weight of 231.29 g/mol. Its IUPAC name is (2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane.

Molecular Properties

Compound Name(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
PubChem CID158527905
Molecular FormulaC10H14FNO2S
Molecular Weight231.29 g/mol
Exact Mass231.07
IUPAC Name(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
SMILESCN[C@@H](Cc1cccc(F)c1)C(=O)O.S
InChIInChI=1S/C10H12FNO2.H2S/c1-12-9(10(13)14)6-7-3-2-4-8(11)5-7;/h2-5,9,12H,6H2,1H3,(H,13,14);1H2/t9-;/m0./s1
InChIKeyHMZWKYSNWKVLHL-FVGYRXGTSA-N
XLogP1.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012
2-(methylamino)-3-(3-phenylphenyl)propanoic acid
CID 59021845
3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
CID 176961732
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-3-[3-(aminomethyl)phenyl]-2-(methylamino)propanoic acid
CID 169024929
2-[(2-aminoacetyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 140933508
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
CID 135362319
2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298
2-(methylamino)-3-[3-[(Z)-2-phenylethenyl]phenyl]propanoic acid
CID 143394001
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369
(3R)-4-(3-fluorophenyl)-3-hydrazinylbutan-2-one
CID 139542071

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane?
The IUPAC name of (2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane (CID 158527905) is (2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane.
What is the SMILES notation for (2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane?
The canonical SMILES for (2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane is CN[C@@H](Cc1cccc(F)c1)C(=O)O.S.
What is the InChIKey of (2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane?
The InChIKey is HMZWKYSNWKVLHL-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H12FNO2.H2S/c1-12-9(10(13)14)6-7-3-2-4-8(11)5-7;/h2-5,9,12H,6H2,1H3,(H,13,14);1H2/t9-;/m0./s1.
What are the key properties of (2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane?
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane has a molecular weight of 231.29 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane is sourced from PubChem (CID 158527905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).