propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate

C12H16FNO2 — CID 67419664

IUPACpropan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate
SMILESCC(C)OC(=O)[C@@H](N)Cc1cccc(F)c1
InChIInChI=1S/C12H16FNO2/c1-8(2)16-12(15)11(14)7-9-4-3-5-10(13)6-9/h3-6,8,11H,7,14H2,1-2H3/t11-/m0/s1
InChIKeyQQWLVGMUMGPTGE-NSHDSACASA-N
MW225.26 g/mol
LogP1.65
Rot. Bonds4

About propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate

propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate (PubChem CID 67419664) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate
PubChem CID67419664
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Namepropan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate
SMILESCC(C)OC(=O)[C@@H](N)Cc1cccc(F)c1
InChIInChI=1S/C12H16FNO2/c1-8(2)16-12(15)11(14)7-9-4-3-5-10(13)6-9/h3-6,8,11H,7,14H2,1-2H3/t11-/m0/s1
InChIKeyQQWLVGMUMGPTGE-NSHDSACASA-N
XLogP1.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-(3-fluorophenyl)propanamide
CID 102314592
butyl (2R)-2-amino-3-(3-fluorophenyl)propanoate
CID 118369971
benzyl (2S)-2-amino-3-(3-fluorophenyl)propanoate;hydrochloride
CID 90281947
2-amino-3-(3-fluorophenyl)-N',N'-dimethylpropanehydrazide
CID 116849968
(2R)-2-amino-3-(3-fluorophenyl)propanoic acid;(2R)-3-(3-fluorophenyl)-2-hydroxypropanoic acid
CID 158153122
2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 155543413
(Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen
CID 177211939
1-(3-fluorophenyl)-3-propan-2-yloxypropan-2-amine
CID 79574359
[(2R)-3-(3-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7020806
(3R)-4-(3-fluorophenyl)-3-hydrazinylbutan-2-one
CID 139542071
3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid
CID 57242789
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate?
The IUPAC name of propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate (CID 67419664) is propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate?
The canonical SMILES for propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate is CC(C)OC(=O)[C@@H](N)Cc1cccc(F)c1.
What is the InChIKey of propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate?
The InChIKey is QQWLVGMUMGPTGE-NSHDSACASA-N. The full InChI is InChI=1S/C12H16FNO2/c1-8(2)16-12(15)11(14)7-9-4-3-5-10(13)6-9/h3-6,8,11H,7,14H2,1-2H3/t11-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate?
propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate has a molecular weight of 225.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate is sourced from PubChem (CID 67419664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).