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

C24H26N4O8 — CID 70080019

IUPAC(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](NC(=O)C2CN(C(=O)OCc3ccccc3)C(=O)N2)C(=O)O)cc1
InChIInChI=1S/C24H26N4O8/c1-27(2)23(33)36-17-10-8-15(9-11-17)12-18(21(30)31)25-20(29)19-13-28(22(32)26-19)24(34)35-14-16-6-4-3-5-7-16/h3-11,18-19H,12-14H2,1-2H3,(H,25,29)(H,26,32)(H,30,31)/t18-,19?/m0/s1
InChIKeyBOBWYCIXOFXSJC-OYKVQYDMSA-N
MW498.49 g/mol
LogP1.59
Rot. Bonds8

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

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid (PubChem CID 70080019) has the molecular formula C24H26N4O8 and a molecular weight of 498.49 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid
PubChem CID70080019
Molecular FormulaC24H26N4O8
Molecular Weight498.49 g/mol
Exact Mass498.18
IUPAC Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](NC(=O)C2CN(C(=O)OCc3ccccc3)C(=O)N2)C(=O)O)cc1
InChIInChI=1S/C24H26N4O8/c1-27(2)23(33)36-17-10-8-15(9-11-17)12-18(21(30)31)25-20(29)19-13-28(22(32)26-19)24(34)35-14-16-6-4-3-5-7-16/h3-11,18-19H,12-14H2,1-2H3,(H,25,29)(H,26,32)(H,30,31)/t18-,19?/m0/s1
InChIKeyBOBWYCIXOFXSJC-OYKVQYDMSA-N
XLogP1.59
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 21349554
(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 142014823
(2S)-2-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidine-5-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 15922375
2-[[(2S)-4-amino-1-iodosulfanylpyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 143171024
(2S)-2-[[1-[benzylsulfonyl(methyl)amino]cyclopentanecarbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 21025253
(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-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901118
2-[[1-[[4-(4-hydroxybutoxy)phenyl]methoxycarbonyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 143603300
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901196
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54457720
(2S)-2-[(2-aminoacetyl)amino]-3-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]oxyphenyl]propanoic acid
CID 102434965
(2S)-3-phenyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 56842539

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid (CID 70080019) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)C2CN(C(=O)OCc3ccccc3)C(=O)N2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid?
The InChIKey is BOBWYCIXOFXSJC-OYKVQYDMSA-N. The full InChI is InChI=1S/C24H26N4O8/c1-27(2)23(33)36-17-10-8-15(9-11-17)12-18(21(30)31)25-20(29)19-13-28(22(32)26-19)24(34)35-14-16-6-4-3-5-7-16/h3-11,18-19H,12-14H2,1-2H3,(H,25,29)(H,26,32)(H,30,31)/t18-,19?/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid has a molecular weight of 498.49 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(2-oxo-1-phenylmethoxycarbonylimidazolidine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 70080019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).