(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

C21H21Cl2FN2O5S — CID 10117970

IUPAC(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESC[C@@]1(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H21Cl2FN2O5S/c1-21(20(29)25-18(19(27)28)9-13-3-5-16(24)6-4-13)7-2-8-26(21)32(30,31)17-11-14(22)10-15(23)12-17/h3-6,10-12,18H,2,7-9H2,1H3,(H,25,29)(H,27,28)/t18-,21-/m0/s1
InChIKeyJQZNUGKWTQHGEY-RXVVDRJESA-N
MW503.38 g/mol
LogP3.49
Rot. Bonds7

About (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 10117970) has the molecular formula C21H21Cl2FN2O5S and a molecular weight of 503.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID10117970
Molecular FormulaC21H21Cl2FN2O5S
Molecular Weight503.38 g/mol
Exact Mass502.05
IUPAC Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESC[C@@]1(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H21Cl2FN2O5S/c1-21(20(29)25-18(19(27)28)9-13-3-5-16(24)6-4-13)7-2-8-26(21)32(30,31)17-11-14(22)10-15(23)12-17/h3-6,10-12,18H,2,7-9H2,1H3,(H,25,29)(H,27,28)/t18-,21-/m0/s1
InChIKeyJQZNUGKWTQHGEY-RXVVDRJESA-N
XLogP3.49
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 10117970) is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is C[C@@]1(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is JQZNUGKWTQHGEY-RXVVDRJESA-N. The full InChI is InChI=1S/C21H21Cl2FN2O5S/c1-21(20(29)25-18(19(27)28)9-13-3-5-16(24)6-4-13)7-2-8-26(21)32(30,31)17-11-14(22)10-15(23)12-17/h3-6,10-12,18H,2,7-9H2,1H3,(H,25,29)(H,27,28)/t18-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 503.38 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 10117970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).