2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

C21H26N2O7 — CID 22093372

IUPAC2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCC1(C)OC(=O)CC1C(=O)NC(Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O
InChIInChI=1S/C21H26N2O7/c1-21(2)15(12-17(24)30-21)18(25)22-16(19(26)27)11-13-5-7-14(8-6-13)29-20(28)23-9-3-4-10-23/h5-8,15-16H,3-4,9-12H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyBMAYUDOIZAMKFY-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.73
Rot. Bonds6

About 2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid

2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (PubChem CID 22093372) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
PubChem CID22093372
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
SMILESCC1(C)OC(=O)CC1C(=O)NC(Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O
InChIInChI=1S/C21H26N2O7/c1-21(2)15(12-17(24)30-21)18(25)22-16(19(26)27)11-13-5-7-14(8-6-13)29-20(28)23-9-3-4-10-23/h5-8,15-16H,3-4,9-12H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyBMAYUDOIZAMKFY-UHFFFAOYSA-N
XLogP1.73
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396
2-[(2-chlorobenzoyl)amino]-3-[4-(morpholine-4-carbonyloxy)phenyl]propanoic acid
CID 22888788
2-[(2-benzylcyclohexanecarbonyl)amino]-3-[4-(thiomorpholine-4-carbonyloxy)phenyl]propanoic acid
CID 18615629
3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]-2-[[5-[(2-phenylphenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11444816
(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 142014823
(2S)-2-[[(4R)-2,2-dimethyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 11227241
(2S)-3-[4-(morpholine-4-carbonyloxy)phenyl]-2-(naphthalene-2-carbonylamino)propanoic acid
CID 11532446
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 10077612
(2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid
CID 88999211
(2S)-2-[[(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 139892533
(2S)-2-acetamido-3-[4-(cyclohexylcarbamoyloxy)phenyl]propanoic acid
CID 89387929
(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 125149297

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The IUPAC name of 2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid (CID 22093372) is 2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is CC1(C)OC(=O)CC1C(=O)NC(Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O.
What is the InChIKey of 2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
The InChIKey is BMAYUDOIZAMKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-21(2)15(12-17(24)30-21)18(25)22-16(19(26)27)11-13-5-7-14(8-6-13)29-20(28)23-9-3-4-10-23/h5-8,15-16H,3-4,9-12H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid?
2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid has a molecular weight of 418.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-5-oxooxolane-3-carbonyl)amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 22093372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).