methyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate

C15H21FN2O3 — CID 154677551

IUPACmethyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate
SMILESCCC(=O)N[C@](C)(C(=O)OC)[C@@H](C)c1ccc(N)c(F)c1
InChIInChI=1S/C15H21FN2O3/c1-5-13(19)18-15(3,14(20)21-4)9(2)10-6-7-12(17)11(16)8-10/h6-9H,5,17H2,1-4H3,(H,18,19)/t9-,15-/m0/s1
InChIKeyTUSTUWGFCSRJER-VFZGTOFNSA-N
MW296.34 g/mol
LogP1.97
Rot. Bonds5

About methyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate

methyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate (PubChem CID 154677551) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is methyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate
PubChem CID154677551
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Namemethyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate
SMILESCCC(=O)N[C@](C)(C(=O)OC)[C@@H](C)c1ccc(N)c(F)c1
InChIInChI=1S/C15H21FN2O3/c1-5-13(19)18-15(3,14(20)21-4)9(2)10-6-7-12(17)11(16)8-10/h6-9H,5,17H2,1-4H3,(H,18,19)/t9-,15-/m0/s1
InChIKeyTUSTUWGFCSRJER-VFZGTOFNSA-N
XLogP1.97
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid
CID 155024990
2-(4-amino-3-fluorophenyl)butanoic acid
CID 67087857
(3-methoxy-2,2-dimethyl-3-oxopropyl) 4-amino-3-fluorobenzoate
CID 79621802
2-(4-amino-3-fluorophenyl)propanoate
CID 86609171
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 79141366
2-(4-amino-3-fluorophenyl)sulfonyl-N-(1-methoxypropan-2-yl)acetamide
CID 81186724
ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate
CID 79299548
methyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate
CID 55159256
1-(4-amino-3-fluorophenyl)-2-(ethylamino)ethanol
CID 13355738
1-(4-amino-3-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 13355733
1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate
CID 141397112

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate?
The IUPAC name of methyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate (CID 154677551) is methyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate.
What is the SMILES notation for methyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate?
The canonical SMILES for methyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate is CCC(=O)N[C@](C)(C(=O)OC)[C@@H](C)c1ccc(N)c(F)c1.
What is the InChIKey of methyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate?
The InChIKey is TUSTUWGFCSRJER-VFZGTOFNSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-5-13(19)18-15(3,14(20)21-4)9(2)10-6-7-12(17)11(16)8-10/h6-9H,5,17H2,1-4H3,(H,18,19)/t9-,15-/m0/s1.
What are the key properties of methyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate?
methyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate has a molecular weight of 296.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate is sourced from PubChem (CID 154677551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).