(2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid

C18H12F5NO6S — CID 101449070

IUPAC(2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid
SMILESO=C(N[C@@H](CSC(=O)OCc1ccccc1)C(=O)O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H12F5NO6S/c19-10-11(20)13(22)15(14(23)12(10)21)30-17(27)24-9(16(25)26)7-31-18(28)29-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,24,27)(H,25,26)/t9-/m0/s1
InChIKeyMALHCXWGLYGBEZ-VIFPVBQESA-N
MW465.35 g/mol
LogP3.99
Rot. Bonds7

About (2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid

(2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid (PubChem CID 101449070) has the molecular formula C18H12F5NO6S and a molecular weight of 465.35 g/mol. Its IUPAC name is (2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid
PubChem CID101449070
Molecular FormulaC18H12F5NO6S
Molecular Weight465.35 g/mol
Exact Mass465.03
IUPAC Name(2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid
SMILESO=C(N[C@@H](CSC(=O)OCc1ccccc1)C(=O)O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H12F5NO6S/c19-10-11(20)13(22)15(14(23)12(10)21)30-17(27)24-9(16(25)26)7-31-18(28)29-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,24,27)(H,25,26)/t9-/m0/s1
InChIKeyMALHCXWGLYGBEZ-VIFPVBQESA-N
XLogP3.99
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(phenylmethoxycarbonylamino)-3-phenylmethoxycarbonylsulfanylpropanoate
CID 7021868
(2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride
CID 46735194
3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103696667
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
5-oxo-5-phenylmethoxy-2-(propan-2-yloxycarbonylamino)pentanoic acid
CID 143664209
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
3-cycloheptylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103878892
(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129068001
2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104930590
(2,3,4,5,6-pentafluorophenyl) 3-methyl-3-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
CID 59417479

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid (CID 101449070) is (2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid is O=C(N[C@@H](CSC(=O)OCc1ccccc1)C(=O)O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid?
The InChIKey is MALHCXWGLYGBEZ-VIFPVBQESA-N. The full InChI is InChI=1S/C18H12F5NO6S/c19-10-11(20)13(22)15(14(23)12(10)21)30-17(27)24-9(16(25)26)7-31-18(28)29-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,24,27)(H,25,26)/t9-/m0/s1.
What are the key properties of (2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid?
(2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid has a molecular weight of 465.35 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,3,4,5,6-pentafluorophenoxy)carbonylamino]-3-phenylmethoxycarbonylsulfanylpropanoic acid is sourced from PubChem (CID 101449070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).