phenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate

C21H19F5N2O4 — CID 127054378

IUPACphenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate
SMILESCC(C)C[C@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NCC(=O)Oc1ccccc1
InChIInChI=1S/C21H19F5N2O4/c1-10(2)8-12(20(30)27-9-13(29)32-11-6-4-3-5-7-11)28-21(31)14-15(22)17(24)19(26)18(25)16(14)23/h3-7,10,12H,8-9H2,1-2H3,(H,27,30)(H,28,31)/t12-/m0/s1
InChIKeyJTRVOECEQQLYFG-LBPRGKRZSA-N
MW458.38 g/mol
LogP3.25
Rot. Bonds8

About phenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate

phenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate (PubChem CID 127054378) has the molecular formula C21H19F5N2O4 and a molecular weight of 458.38 g/mol. Its IUPAC name is phenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate.

Molecular Properties

Compound Namephenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate
PubChem CID127054378
Molecular FormulaC21H19F5N2O4
Molecular Weight458.38 g/mol
Exact Mass458.13
IUPAC Namephenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate
SMILESCC(C)C[C@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NCC(=O)Oc1ccccc1
InChIInChI=1S/C21H19F5N2O4/c1-10(2)8-12(20(30)27-9-13(29)32-11-6-4-3-5-7-11)28-21(31)14-15(22)17(24)19(26)18(25)16(14)23/h3-7,10,12H,8-9H2,1-2H3,(H,27,30)(H,28,31)/t12-/m0/s1
InChIKeyJTRVOECEQQLYFG-LBPRGKRZSA-N
XLogP3.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 58971893
2-[[(2S)-2-(benzoylcarbamoylamino)-4-methylpentanoyl]amino]acetic acid
CID 71417227
methyl 2-[[2-[(2-ethylphenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate
CID 22210280
(2R)-4-methyl-2-[(2,3,5,6-tetrafluorobenzoyl)amino]pentanoic acid
CID 119364239
phenyl 2-[2-(acetyloxymethoxycarbonylsulfanyl)propanoylamino]acetate
CID 129126874
(2S)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 82815432
2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid
CID 46863223
tert-butyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]acetate
CID 165166781
(4-fluorophenyl) 2-[(2-phenylacetyl)amino]acetate
CID 174646519
(2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61155162
phenyl N-(2-hydroxy-4-methylpentyl)carbamate
CID 113258696
1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide
CID 132534144

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate?
The IUPAC name of phenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate (CID 127054378) is phenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate.
What is the SMILES notation for phenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate?
The canonical SMILES for phenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate is CC(C)C[C@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate?
The InChIKey is JTRVOECEQQLYFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19F5N2O4/c1-10(2)8-12(20(30)27-9-13(29)32-11-6-4-3-5-7-11)28-21(31)14-15(22)17(24)19(26)18(25)16(14)23/h3-7,10,12H,8-9H2,1-2H3,(H,27,30)(H,28,31)/t12-/m0/s1.
What are the key properties of phenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate?
phenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate has a molecular weight of 458.38 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate is sourced from PubChem (CID 127054378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).