tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate

C15H19F2NO3 — CID 163198765

IUPACtert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate
SMILESC[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19F2NO3/c1-9(14(20)21-15(2,3)4)18-13(19)7-10-5-11(16)8-12(17)6-10/h5-6,8-9H,7H2,1-4H3,(H,18,19)/t9-/m1/s1
InChIKeyPHTBKBJNFOOBCM-SECBINFHSA-N
MW299.32 g/mol
LogP2.35
Rot. Bonds4

About tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate

tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate (PubChem CID 163198765) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate
PubChem CID163198765
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Nametert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate
SMILESC[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19F2NO3/c1-9(14(20)21-15(2,3)4)18-13(19)7-10-5-11(16)8-12(17)6-10/h5-6,8-9H,7H2,1-4H3,(H,18,19)/t9-/m1/s1
InChIKeyPHTBKBJNFOOBCM-SECBINFHSA-N
XLogP2.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-2-phenylacetate
CID 2956
4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate
CID 68605004
(2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoic acid
CID 58627720
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
CID 54258819
methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22491961
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]propanamide
CID 85063983
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate
CID 139880900
tert-butyl (2R)-2-[(3-fluoro-5-methylbenzoyl)amino]propanoate
CID 103774608
benzyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22492201
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 137320750
tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate
CID 80999539
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate (CID 163198765) is tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate is C[C@@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate?
The InChIKey is PHTBKBJNFOOBCM-SECBINFHSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-9(14(20)21-15(2,3)4)18-13(19)7-10-5-11(16)8-12(17)6-10/h5-6,8-9H,7H2,1-4H3,(H,18,19)/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate?
tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate has a molecular weight of 299.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate is sourced from PubChem (CID 163198765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).