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

C21H30N4O8S — CID 22901118

IUPAC(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)N2CCOCC2)C(=O)O)cc1
InChIInChI=1S/C21H30N4O8S/c1-23(2)21(29)33-16-7-5-15(6-8-16)14-17(20(27)28)22-19(26)18-4-3-9-25(18)34(30,31)24-10-12-32-13-11-24/h5-8,17-18H,3-4,9-14H2,1-2H3,(H,22,26)(H,27,28)/t17-,18-/m0/s1
InChIKeyHXPWAMINZSTCIR-ROUUACIJSA-N
MW498.56 g/mol
LogP-0.10
Rot. Bonds8

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

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 22901118) has the molecular formula C21H30N4O8S and a molecular weight of 498.56 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID22901118
Molecular FormulaC21H30N4O8S
Molecular Weight498.56 g/mol
Exact Mass498.18
IUPAC Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)N2CCOCC2)C(=O)O)cc1
InChIInChI=1S/C21H30N4O8S/c1-23(2)21(29)33-16-7-5-15(6-8-16)14-17(20(27)28)22-19(26)18-4-3-9-25(18)34(30,31)24-10-12-32-13-11-24/h5-8,17-18H,3-4,9-14H2,1-2H3,(H,22,26)(H,27,28)/t17-,18-/m0/s1
InChIKeyHXPWAMINZSTCIR-ROUUACIJSA-N
XLogP-0.10
TPSA145.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901114
(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 142014823
propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 22901217
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 21349554
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901196
[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-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
2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 143171024
(2S)-1-[4-chloro-3-(sulfinatoamino)phenyl]sulfonyl-2-[[(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-1-oxo-1-propan-2-yloxypropan-2-yl]carbamoyl]pyrrolidine
CID 22901064

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 22901118) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)N2CCOCC2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is HXPWAMINZSTCIR-ROUUACIJSA-N. The full InChI is InChI=1S/C21H30N4O8S/c1-23(2)21(29)33-16-7-5-15(6-8-16)14-17(20(27)28)22-19(26)18-4-3-9-25(18)34(30,31)24-10-12-32-13-11-24/h5-8,17-18H,3-4,9-14H2,1-2H3,(H,22,26)(H,27,28)/t17-,18-/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 498.56 g/mol, XLogP of -0.10, 8 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-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22901118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).