(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C24H29N3O8S — CID 22901105

IUPAC(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)cc1
InChIInChI=1S/C24H29N3O8S/c1-26(2)24(31)35-18-8-6-16(7-9-18)15-20(23(29)30)25-22(28)21-5-4-14-27(21)36(32,33)19-12-10-17(34-3)11-13-19/h6-13,20-21H,4-5,14-15H2,1-3H3,(H,25,28)(H,29,30)/t20-,21-/m0/s1
InChIKeyUGOIEQWYRFHHRD-SFTDATJTSA-N
MW519.58 g/mol
LogP1.72
Rot. Bonds9

About (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 22901105) has the molecular formula C24H29N3O8S and a molecular weight of 519.58 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID22901105
Molecular FormulaC24H29N3O8S
Molecular Weight519.58 g/mol
Exact Mass519.17
IUPAC Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)cc1
InChIInChI=1S/C24H29N3O8S/c1-26(2)24(31)35-18-8-6-16(7-9-18)15-20(23(29)30)25-22(28)21-5-4-14-27(21)36(32,33)19-12-10-17(34-3)11-13-19/h6-13,20-21H,4-5,14-15H2,1-3H3,(H,25,28)(H,29,30)/t20-,21-/m0/s1
InChIKeyUGOIEQWYRFHHRD-SFTDATJTSA-N
XLogP1.72
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901118
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901114
[4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate
CID 22901189
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901196
(2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 70054498
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 18338238
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 10077612
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid
CID 54558622

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 22901105) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is UGOIEQWYRFHHRD-SFTDATJTSA-N. The full InChI is InChI=1S/C24H29N3O8S/c1-26(2)24(31)35-18-8-6-16(7-9-18)15-20(23(29)30)25-22(28)21-5-4-14-27(21)36(32,33)19-12-10-17(34-3)11-13-19/h6-13,20-21H,4-5,14-15H2,1-3H3,(H,25,28)(H,29,30)/t20-,21-/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 519.58 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22901105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).