4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid

C23H25N3O4 — CID 146585704

IUPAC4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid
SMILESCC[C@H](NC(=O)OC(C)(C)C)c1nc(-c2ccc(C(=O)O)cc2)c2ccccc2n1
InChIInChI=1S/C23H25N3O4/c1-5-17(25-22(29)30-23(2,3)4)20-24-18-9-7-6-8-16(18)19(26-20)14-10-12-15(13-11-14)21(27)28/h6-13,17H,5H2,1-4H3,(H,25,29)(H,27,28)/t17-/m0/s1
InChIKeyHJEHUZNLRCNQEY-KRWDZBQOSA-N
MW407.47 g/mol
LogP4.97
Rot. Bonds5

About 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid

4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid (PubChem CID 146585704) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid
PubChem CID146585704
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid
SMILESCC[C@H](NC(=O)OC(C)(C)C)c1nc(-c2ccc(C(=O)O)cc2)c2ccccc2n1
InChIInChI=1S/C23H25N3O4/c1-5-17(25-22(29)30-23(2,3)4)20-24-18-9-7-6-8-16(18)19(26-20)14-10-12-15(13-11-14)21(27)28/h6-13,17H,5H2,1-4H3,(H,25,29)(H,27,28)/t17-/m0/s1
InChIKeyHJEHUZNLRCNQEY-KRWDZBQOSA-N
XLogP4.97
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid (CID 146585704) is 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid is CC[C@H](NC(=O)OC(C)(C)C)c1nc(-c2ccc(C(=O)O)cc2)c2ccccc2n1.
What is the InChIKey of 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid?
The InChIKey is HJEHUZNLRCNQEY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-5-17(25-22(29)30-23(2,3)4)20-24-18-9-7-6-8-16(18)19(26-20)14-10-12-15(13-11-14)21(27)28/h6-13,17H,5H2,1-4H3,(H,25,29)(H,27,28)/t17-/m0/s1.
What are the key properties of 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid?
4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid has a molecular weight of 407.47 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoic acid is sourced from PubChem (CID 146585704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).