(2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid

C12H18FNO3S — CID 58691935

IUPAC(2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid
SMILESCC(Cc1ccccc1)NC[C@H](F)CS(=O)(=O)O
InChIInChI=1S/C12H18FNO3S/c1-10(7-11-5-3-2-4-6-11)14-8-12(13)9-18(15,16)17/h2-6,10,12,14H,7-9H2,1H3,(H,15,16,17)/t10?,12-/m0/s1
InChIKeyDDZDOFXUQRWZSE-KFJBMODSSA-N
MW275.34 g/mol
LogP1.43
Rot. Bonds7

About (2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid

(2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid (PubChem CID 58691935) has the molecular formula C12H18FNO3S and a molecular weight of 275.34 g/mol. Its IUPAC name is (2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid
PubChem CID58691935
Molecular FormulaC12H18FNO3S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name(2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid
SMILESCC(Cc1ccccc1)NC[C@H](F)CS(=O)(=O)O
InChIInChI=1S/C12H18FNO3S/c1-10(7-11-5-3-2-4-6-11)14-8-12(13)9-18(15,16)17/h2-6,10,12,14H,7-9H2,1H3,(H,15,16,17)/t10?,12-/m0/s1
InChIKeyDDZDOFXUQRWZSE-KFJBMODSSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid
CID 58692015
(2S)-2-methyl-3-phenyl-N-[(2R)-1-phenylpropan-2-yl]propan-1-amine
CID 14397821
(1-phenylpropan-2-ylamino)methanol
CID 54463712
3-methyl-4-(1-phenylpropan-2-ylamino)butan-1-ol
CID 66090361
N-[(2R)-1-phenylpropan-2-yl]-N'-[(2S)-1-phenylpropan-2-yl]nonane-1,9-diamine
CID 7272117
2-hydroxy-3-phenylpropane-1-sulfonic acid
CID 115029572
acetic acid;N-ethyl-1-phenylpropan-2-amine
CID 22214099
N-[[4-(difluoromethyl)phenyl]methyl]-1-phenylpropan-2-amine
CID 115523981
methanesulfonic acid;1-phenylpropan-2-amine
CID 173025540
methanesulfonic acid;(2S)-1-phenylpropan-2-amine
CID 87182702
N-(1-phenylpropan-2-yl)hexan-1-amine
CID 10998534
5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 103250470

Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid?
The IUPAC name of (2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid (CID 58691935) is (2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid?
The canonical SMILES for (2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid is CC(Cc1ccccc1)NC[C@H](F)CS(=O)(=O)O.
What is the InChIKey of (2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid?
The InChIKey is DDZDOFXUQRWZSE-KFJBMODSSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-10(7-11-5-3-2-4-6-11)14-8-12(13)9-18(15,16)17/h2-6,10,12,14H,7-9H2,1H3,(H,15,16,17)/t10?,12-/m0/s1.
What are the key properties of (2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid?
(2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid has a molecular weight of 275.34 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-3-(1-phenylpropan-2-ylamino)propane-1-sulfonic acid is sourced from PubChem (CID 58691935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).