2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid

C20H25NO6 — CID 59658373

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(=O)C2CCCC2=O)cc1)C(=O)O
InChIInChI=1S/C20H25NO6/c1-20(2,3)27-19(26)21-15(18(24)25)11-12-7-9-13(10-8-12)17(23)14-5-4-6-16(14)22/h7-10,14-15H,4-6,11H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyIKLJNBBZRLTEQQ-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.76
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid (PubChem CID 59658373) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid
PubChem CID59658373
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(=O)C2CCCC2=O)cc1)C(=O)O
InChIInChI=1S/C20H25NO6/c1-20(2,3)27-19(26)21-15(18(24)25)11-12-7-9-13(10-8-12)17(23)14-5-4-6-16(14)22/h7-10,14-15H,4-6,11H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyIKLJNBBZRLTEQQ-UHFFFAOYSA-N
XLogP2.76
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155588216
(2S)-3-(4-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172894241
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167742435
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 175474758
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid (CID 59658373) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(C(=O)C2CCCC2=O)cc1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid?
The InChIKey is IKLJNBBZRLTEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-20(2,3)27-19(26)21-15(18(24)25)11-12-7-9-13(10-8-12)17(23)14-5-4-6-16(14)22/h7-10,14-15H,4-6,11H2,1-3H3,(H,21,26)(H,24,25).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid has a molecular weight of 375.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxocyclopentanecarbonyl)phenyl]propanoic acid is sourced from PubChem (CID 59658373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).