2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid

C12H14FNO3 — CID 99784116

IUPAC2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid
SMILESC[C@@H](CCc1cccc(F)c1)NC(=O)C(=O)O
InChIInChI=1S/C12H14FNO3/c1-8(14-11(15)12(16)17)5-6-9-3-2-4-10(13)7-9/h2-4,7-8H,5-6H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyWFOXWMOXISMPPK-QMMMGPOBSA-N
MW239.25 g/mol
LogP1.35
Rot. Bonds4

About 2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid

2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid (PubChem CID 99784116) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid
PubChem CID99784116
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid
SMILESC[C@@H](CCc1cccc(F)c1)NC(=O)C(=O)O
InChIInChI=1S/C12H14FNO3/c1-8(14-11(15)12(16)17)5-6-9-3-2-4-10(13)7-9/h2-4,7-8H,5-6H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyWFOXWMOXISMPPK-QMMMGPOBSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3-fluorophenyl)propanamide
CID 86894208
N-[4-(3-fluorophenyl)butan-2-yl]-3-(1-hydroxyethyl)pyrrolidine-1-carboxamide
CID 86788751
4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220897
(2S)-2-[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 119366770
3-[4-(3-fluorophenyl)butan-2-yl-methylamino]propanoic acid
CID 122037359
2-(3-fluorophenyl)-N-[(2S)-pentan-2-yl]acetamide
CID 92647594
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 61145838
2-[2-(3-fluorophenyl)ethylamino]-N-propan-2-ylpropanamide
CID 43401436
(2S)-4-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-2-methylbutanamide
CID 124848839
N-(1-amino-4-methylpentan-2-yl)-4-(3-fluorophenyl)-2-methylbutanamide;hydrochloride
CID 119585743
(3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid
CID 53241288
(2R)-4-(3-fluorophenyl)butan-2-amine
CID 22831507

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid (CID 99784116) is 2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid is C[C@@H](CCc1cccc(F)c1)NC(=O)C(=O)O.
What is the InChIKey of 2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid?
The InChIKey is WFOXWMOXISMPPK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-8(14-11(15)12(16)17)5-6-9-3-2-4-10(13)7-9/h2-4,7-8H,5-6H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of 2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid?
2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid has a molecular weight of 239.25 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 99784116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).