(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C22H24F2N4O6S — CID 23634656

IUPAC(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C22H24F2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t18-,19-/m0/s1
InChIKeyCOZGQPIPFXJAQU-OALUTQOASA-N
MW510.52 g/mol
LogP1.19
Rot. Bonds9

About (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23634656) has the molecular formula C22H24F2N4O6S and a molecular weight of 510.52 g/mol. Its IUPAC name is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID23634656
Molecular FormulaC22H24F2N4O6S
Molecular Weight510.52 g/mol
Exact Mass510.14
IUPAC Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C22H24F2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t18-,19-/m0/s1
InChIKeyCOZGQPIPFXJAQU-OALUTQOASA-N
XLogP1.19
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

prolyl-2,3-diaminopropionic acid (DAP) scaffold, 26
CID 23634658
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 30
CID 23634660
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 20
CID 23636253
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 22
CID 23636254
(2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-(naphthalene-2-sulfonyl)pyrrolidin-2-yl]formamido}propanoic acid
CID 23636255
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 25
CID 23636256
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 27
CID 23636382
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 31
CID 23636384
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 19
CID 23636502
prolyl-2,3-diaminopropionic acid (DAP) scaffold, 29
CID 23636383
(2S)-2-{[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]formamido}-3-[(benzylcarbamoyl)amino]propanoic acid
CID 23642628
1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid 4-methyl-benzylamide
CID 3219590

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 23634656) is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is COZGQPIPFXJAQU-OALUTQOASA-N. The full InChI is InChI=1S/C22H24F2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t18-,19-/m0/s1.
What are the key properties of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 510.52 g/mol, XLogP of 1.19, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23634656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).