(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C20H18F5NO4 — CID 11350929

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H18F5NO4/c1-3-10(2)17(26-20(28)29-9-11-7-5-4-6-8-11)19(27)30-18-15(24)13(22)12(21)14(23)16(18)25/h4-8,10,17H,3,9H2,1-2H3,(H,26,28)/t10-,17+/m1/s1
InChIKeyCTLNPOOMSUWDMD-QGHHPUGFSA-N
MW431.36 g/mol
LogP4.63
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 11350929) has the molecular formula C20H18F5NO4 and a molecular weight of 431.36 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID11350929
Molecular FormulaC20H18F5NO4
Molecular Weight431.36 g/mol
Exact Mass431.12
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H18F5NO4/c1-3-10(2)17(26-20(28)29-9-11-7-5-4-6-8-11)19(27)30-18-15(24)13(22)12(21)14(23)16(18)25/h4-8,10,17H,3,9H2,1-2H3,(H,26,28)/t10-,17+/m1/s1
InChIKeyCTLNPOOMSUWDMD-QGHHPUGFSA-N
XLogP4.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.63
H-Bond Donors ≤ 51
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

benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 9138539
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
3-iodo-2-[2-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]oxyphenyl]propanoic acid
CID 173276498
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 23387349
(2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
CID 59417479
benzyl N-[(2S,3S)-1-(5-fluoro-2-methylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611353
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 11350929) is (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is CTLNPOOMSUWDMD-QGHHPUGFSA-N. The full InChI is InChI=1S/C20H18F5NO4/c1-3-10(2)17(26-20(28)29-9-11-7-5-4-6-8-11)19(27)30-18-15(24)13(22)12(21)14(23)16(18)25/h4-8,10,17H,3,9H2,1-2H3,(H,26,28)/t10-,17+/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 431.36 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 11350929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).