(2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid

C19H20ClFN2O6S — CID 139626835

IUPAC(2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)COc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F)C(=O)O
InChIInChI=1S/C19H20ClFN2O6S/c1-12(19(25)26)23-18(24)11-29-17-7-2-13(10-16(17)21)8-9-22-30(27,28)15-5-3-14(20)4-6-15/h2-7,10,12,22H,8-9,11H2,1H3,(H,23,24)(H,25,26)/t12-/m0/s1
InChIKeyYWDJHKGXYDRFRH-LBPRGKRZSA-N
MW458.90 g/mol
LogP1.97
Rot. Bonds10

About (2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid

(2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid (PubChem CID 139626835) has the molecular formula C19H20ClFN2O6S and a molecular weight of 458.90 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid
PubChem CID139626835
Molecular FormulaC19H20ClFN2O6S
Molecular Weight458.90 g/mol
Exact Mass458.07
IUPAC Name(2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)COc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F)C(=O)O
InChIInChI=1S/C19H20ClFN2O6S/c1-12(19(25)26)23-18(24)11-29-17-7-2-13(10-16(17)21)8-9-22-30(27,28)15-5-3-14(20)4-6-15/h2-7,10,12,22H,8-9,11H2,1H3,(H,23,24)(H,25,26)/t12-/m0/s1
InChIKeyYWDJHKGXYDRFRH-LBPRGKRZSA-N
XLogP1.97
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-2-[2-(Benzenesulfonyl-carboxymethyl-amino)-acetylamino]-3-[4-(2,6-dichloro-benzyloxy)-phenyl]-propionic acid
CID 10483642
(S)-3-(4-tert-Butoxycarbonylmethoxy-phenyl)-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-propionic acid
CID 44288785
(S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-3-[4-(2-oxo-propoxy)-phenyl]-propionic acid
CID 44288950
(S)-2-{2-[Carboxymethyl-(4-fluoro-benzenesulfonyl)-amino]-acetylamino}-3-[4-(2,6-dichloro-benzyloxy)-phenyl]-propionic acid
CID 44350598
(S)-3-(4-Butoxy-phenyl)-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-pyrrolidine-2-carbonyl]-amino}-propionic acid
CID 20793916
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 2510437
2-{2-chloro-4-[(cyclohexylamino)sulfonyl]phenoxy}-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2982742
N1-((3-((4-chlorophenyl)sulfonyl)oxazolidin-2-yl)methyl)-N2-(4-methoxyphenethyl)oxalamide
CID 18561510
2-[4-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetic acid
CID 14620892
Methyl 3-[[2-[4-[2-(benzenesulfonamido)ethyl]-2-fluorophenoxy]acetyl]amino]propanoate
CID 14620900
3-[[2-[4-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-2,6-difluorophenoxy]acetyl]amino]propanoic acid
CID 14620917
6-[[2-[4-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]hexanoic acid
CID 15714021

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid (CID 139626835) is (2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid is C[C@H](NC(=O)COc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid?
The InChIKey is YWDJHKGXYDRFRH-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20ClFN2O6S/c1-12(19(25)26)23-18(24)11-29-17-7-2-13(10-16(17)21)8-9-22-30(27,28)15-5-3-14(20)4-6-15/h2-7,10,12,22H,8-9,11H2,1H3,(H,23,24)(H,25,26)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid?
(2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid has a molecular weight of 458.90 g/mol, XLogP of 1.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-fluorophenoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 139626835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).