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

C17H22N2O5 — CID 58713573

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(/C=N/CC=O)cc1)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19-14(15(21)22)10-12-4-6-13(7-5-12)11-18-8-9-20/h4-7,9,11,14H,8,10H2,1-3H3,(H,19,23)(H,21,22)/b18-11+
InChIKeyZTUVXPQCWSONCW-WOJGMQOQSA-N
MW334.37 g/mol
LogP1.82
Rot. Bonds7

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid (PubChem CID 58713573) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid
PubChem CID58713573
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(/C=N/CC=O)cc1)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19-14(15(21)22)10-12-4-6-13(7-5-12)11-18-8-9-20/h4-7,9,11,14H,8,10H2,1-3H3,(H,19,23)(H,21,22)/b18-11+
InChIKeyZTUVXPQCWSONCW-WOJGMQOQSA-N
XLogP1.82
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

formamide;3-(4-methanimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 143252613
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
(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
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
CID 165413551
3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103841364
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid (CID 58713573) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(/C=N/CC=O)cc1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid?
The InChIKey is ZTUVXPQCWSONCW-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19-14(15(21)22)10-12-4-6-13(7-5-12)11-18-8-9-20/h4-7,9,11,14H,8,10H2,1-3H3,(H,19,23)(H,21,22)/b18-11+.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoethyliminomethyl)phenyl]propanoic acid has a molecular weight of 334.37 g/mol, XLogP of 1.82, 7 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-oxoethyliminomethyl)phenyl]propanoic acid is sourced from PubChem (CID 58713573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).