(2-fluorophenyl)methyl (2S)-2-amino-3-methylbutanoate

C12H16FNO2 — CID 63932842

IUPAC(2-fluorophenyl)methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCc1ccccc1F
InChIInChI=1S/C12H16FNO2/c1-8(2)11(14)12(15)16-7-9-5-3-4-6-10(9)13/h3-6,8,11H,7,14H2,1-2H3/t11-/m0/s1
InChIKeyZWKQQNUHESDEGP-NSHDSACASA-N
MW225.26 g/mol
LogP1.85
Rot. Bonds4

About (2-fluorophenyl)methyl (2S)-2-amino-3-methylbutanoate

(2-fluorophenyl)methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 63932842) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is (2-fluorophenyl)methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl (2S)-2-amino-3-methylbutanoate
PubChem CID63932842
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name(2-fluorophenyl)methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCc1ccccc1F
InChIInChI=1S/C12H16FNO2/c1-8(2)11(14)12(15)16-7-9-5-3-4-6-10(9)13/h3-6,8,11H,7,14H2,1-2H3/t11-/m0/s1
InChIKeyZWKQQNUHESDEGP-NSHDSACASA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

O-benzyl-L-serine
CID 78457
4-(Phenylmethyl) hydrogen L-aspartate
CID 101186
1-(Benzyloxy)propan-2-amine
CID 296020
Benzyl 2-aminoacetate hydrochloride
CID 11701227
3-Amino-4-Oxybenzyl-2-Butanone
CID 5289348
(2S,3R)-2-amino-3-(benzyloxy)butanoic acid
CID 6951054
D-Alanine, phenylmethyl ester
CID 726857
benzyl (2S)-2-amino-3-methylbutanoate
CID 6950584
O-Benzyl-D-serine
CID 112114
Benzyl L-alaninate hydrochloride
CID 437645
(3R)-3-amino-4-(benzyloxy)-4-oxobutanoic acid
CID 6995008
H-Ser(Bzl)-Ome,hcL
CID 44630138

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of (2-fluorophenyl)methyl (2S)-2-amino-3-methylbutanoate (CID 63932842) is (2-fluorophenyl)methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for (2-fluorophenyl)methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for (2-fluorophenyl)methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is ZWKQQNUHESDEGP-NSHDSACASA-N. The full InChI is InChI=1S/C12H16FNO2/c1-8(2)11(14)12(15)16-7-9-5-3-4-6-10(9)13/h3-6,8,11H,7,14H2,1-2H3/t11-/m0/s1.
What are the key properties of (2-fluorophenyl)methyl (2S)-2-amino-3-methylbutanoate?
(2-fluorophenyl)methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 225.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 63932842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).