N-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide

C18H19F2N3O4 — CID 173114541

IUPACN-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide
SMILESNC(=O)C[C@H](NC(=O)CCC(F)(F)Cc1ccccc1)C(=O)c1ncco1
InChIInChI=1S/C18H19F2N3O4/c19-18(20,11-12-4-2-1-3-5-12)7-6-15(25)23-13(10-14(21)24)16(26)17-22-8-9-27-17/h1-5,8-9,13H,6-7,10-11H2,(H2,21,24)(H,23,25)/t13-/m0/s1
InChIKeyXIGSLULIIASFJV-ZDUSSCGKSA-N
MW379.36 g/mol
LogP1.88
Rot. Bonds10

About N-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide

N-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide (PubChem CID 173114541) has the molecular formula C18H19F2N3O4 and a molecular weight of 379.36 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide
PubChem CID173114541
Molecular FormulaC18H19F2N3O4
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC NameN-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide
SMILESNC(=O)C[C@H](NC(=O)CCC(F)(F)Cc1ccccc1)C(=O)c1ncco1
InChIInChI=1S/C18H19F2N3O4/c19-18(20,11-12-4-2-1-3-5-12)7-6-15(25)23-13(10-14(21)24)16(26)17-22-8-9-27-17/h1-5,8-9,13H,6-7,10-11H2,(H2,21,24)(H,23,25)/t13-/m0/s1
InChIKeyXIGSLULIIASFJV-ZDUSSCGKSA-N
XLogP1.88
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66661204
4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18221103
(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
CID 107821037
methyl 2-amino-5,5-difluoro-6-phenylhexanoate
CID 66939796
(2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid
CID 107821033
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18486389
2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid
CID 174352242
2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 171324517
(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid
CID 107821024
2-(2-morpholin-4-yl-2-oxoethyl)-N-[1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide
CID 22179885
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18489897

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide?
The IUPAC name of N-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide (CID 173114541) is N-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide.
What is the SMILES notation for N-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide?
The canonical SMILES for N-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide is NC(=O)C[C@H](NC(=O)CCC(F)(F)Cc1ccccc1)C(=O)c1ncco1.
What is the InChIKey of N-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide?
The InChIKey is XIGSLULIIASFJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19F2N3O4/c19-18(20,11-12-4-2-1-3-5-12)7-6-15(25)23-13(10-14(21)24)16(26)17-22-8-9-27-17/h1-5,8-9,13H,6-7,10-11H2,(H2,21,24)(H,23,25)/t13-/m0/s1.
What are the key properties of N-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide?
N-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide has a molecular weight of 379.36 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide is sourced from PubChem (CID 173114541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).