tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate

C24H28F2N2O4 — CID 139880900

IUPACtert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate
SMILESCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H28F2N2O4/c1-5-19(27-20(29)13-15-11-17(25)14-18(26)12-15)22(30)28-21(16-9-7-6-8-10-16)23(31)32-24(2,3)4/h6-12,14,19,21H,5,13H2,1-4H3,(H,27,29)(H,28,30)/t19-,21-/m0/s1
InChIKeyPXEPRXKXIGGARU-FPOVZHCZSA-N
MW446.49 g/mol
LogP3.60
Rot. Bonds8

About tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate

tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate (PubChem CID 139880900) has the molecular formula C24H28F2N2O4 and a molecular weight of 446.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate
PubChem CID139880900
Molecular FormulaC24H28F2N2O4
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate
SMILESCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H28F2N2O4/c1-5-19(27-20(29)13-15-11-17(25)14-18(26)12-15)22(30)28-21(16-9-7-6-8-10-16)23(31)32-24(2,3)4/h6-12,14,19,21H,5,13H2,1-4H3,(H,27,29)(H,28,30)/t19-,21-/m0/s1
InChIKeyPXEPRXKXIGGARU-FPOVZHCZSA-N
XLogP3.60
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate with MolForge

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Related Compounds

tert-butyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-2-phenylacetate
CID 2956
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973
2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 142643268
tert-butyl 2-(N-[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]anilino)acetate
CID 22894934
tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate
CID 163198765
tert-butyl (2S)-2-(ethylcarbamoylamino)-2-phenylacetate
CID 115539468
4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate
CID 68605004
tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate
CID 140999655
tert-butyl 2-[(4-ethyl-2-fluorophenyl)methylamino]-2-phenylacetate
CID 71192085
tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate
CID 115539441
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate
CID 10180421
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 68832393

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate (CID 139880900) is tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate is CC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate?
The InChIKey is PXEPRXKXIGGARU-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H28F2N2O4/c1-5-19(27-20(29)13-15-11-17(25)14-18(26)12-15)22(30)28-21(16-9-7-6-8-10-16)23(31)32-24(2,3)4/h6-12,14,19,21H,5,13H2,1-4H3,(H,27,29)(H,28,30)/t19-,21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate?
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate has a molecular weight of 446.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate is sourced from PubChem (CID 139880900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).