3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid

C21H22N2O4 — CID 10785112

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1cncc(C#Cc2ccccc2)c1
InChIInChI=1S/C21H22N2O4/c1-21(2,3)27-20(26)23-18(12-19(24)25)17-11-16(13-22-14-17)10-9-15-7-5-4-6-8-15/h4-8,11,13-14,18H,12H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyDGDHWBCZHUQXLB-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.52
Rot. Bonds4

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid (PubChem CID 10785112) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid
PubChem CID10785112
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1cncc(C#Cc2ccccc2)c1
InChIInChI=1S/C21H22N2O4/c1-21(2,3)27-20(26)23-18(12-19(24)25)17-11-16(13-22-14-17)10-9-15-7-5-4-6-8-15/h4-8,11,13-14,18H,12H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyDGDHWBCZHUQXLB-UHFFFAOYSA-N
XLogP3.52
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid
CID 59681968
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22608673
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
(3S)-3-(6-methoxy-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7016833
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
(3S)-3-(2,6-dimethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 115491993

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid (CID 10785112) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)c1cncc(C#Cc2ccccc2)c1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid?
The InChIKey is DGDHWBCZHUQXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-21(2,3)27-20(26)23-18(12-19(24)25)17-11-16(13-22-14-17)10-9-15-7-5-4-6-8-15/h4-8,11,13-14,18H,12H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid has a molecular weight of 366.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 10785112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).