3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid

C24H26N4O5 — CID 172731645

IUPAC3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid
SMILESCc1noc(NC(=O)OC(C)c2ccccc2)c1-c1ccc(NC(CC2CC2)C(=O)O)nc1
InChIInChI=1S/C24H26N4O5/c1-14-21(18-10-11-20(25-13-18)26-19(23(29)30)12-16-8-9-16)22(33-28-14)27-24(31)32-15(2)17-6-4-3-5-7-17/h3-7,10-11,13,15-16,19H,8-9,12H2,1-2H3,(H,25,26)(H,27,31)(H,29,30)
InChIKeyHWJSHZBYGONLFY-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.02
Rot. Bonds9

About 3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid

3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid (PubChem CID 172731645) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid
PubChem CID172731645
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid
SMILESCc1noc(NC(=O)OC(C)c2ccccc2)c1-c1ccc(NC(CC2CC2)C(=O)O)nc1
InChIInChI=1S/C24H26N4O5/c1-14-21(18-10-11-20(25-13-18)26-19(23(29)30)12-16-8-9-16)22(33-28-14)27-24(31)32-15(2)17-6-4-3-5-7-17/h3-7,10-11,13,15-16,19H,8-9,12H2,1-2H3,(H,25,26)(H,27,31)(H,29,30)
InChIKeyHWJSHZBYGONLFY-UHFFFAOYSA-N
XLogP5.02
TPSA126.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid (CID 172731645) is 3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid is Cc1noc(NC(=O)OC(C)c2ccccc2)c1-c1ccc(NC(CC2CC2)C(=O)O)nc1.
What is the InChIKey of 3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid?
The InChIKey is HWJSHZBYGONLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-14-21(18-10-11-20(25-13-18)26-19(23(29)30)12-16-8-9-16)22(33-28-14)27-24(31)32-15(2)17-6-4-3-5-7-17/h3-7,10-11,13,15-16,19H,8-9,12H2,1-2H3,(H,25,26)(H,27,31)(H,29,30).
What are the key properties of 3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid?
3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid has a molecular weight of 450.50 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 172731645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).