(2S)-3-[5-acetyl-2-(1,3-thiazol-2-yl)-4-(2,3,4-trifluorophenyl)-1,4-dihydropyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

About (2S)-3-[5-acetyl-2-(1,3-thiazol-2-yl)-4-(2,3,4-trifluorophenyl)-1,4-dihydropyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[5-acetyl-2-(1,3-thiazol-2-yl)-4-(2,3,4-trifluorophenyl)-1,4-dihydropyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 158359590) has the molecular formula C23H23F3N4O5S and a molecular weight of 524.52 g/mol. Its IUPAC name is (2S)-3-[5-acetyl-2-(1,3-thiazol-2-yl)-4-(2,3,4-trifluorophenyl)-1,4-dihydropyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name	(2S)-3-[5-acetyl-2-(1,3-thiazol-2-yl)-4-(2,3,4-trifluorophenyl)-1,4-dihydropyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID	158359590
Molecular Formula	C23H23F3N4O5S
Molecular Weight	524.52 g/mol
Exact Mass	524.13
IUPAC Name	(2S)-3-[5-acetyl-2-(1,3-thiazol-2-yl)-4-(2,3,4-trifluorophenyl)-1,4-dihydropyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILES	CC(=O)C1=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)NC(c2nccs2)=NC1c1ccc(F)c(F)c1F
InChI	InChI=1S/C23H23F3N4O5S/c1-10(31)15-13(9-14(21(32)33)29-22(34)35-23(2,3)4)28-19(20-27-7-8-36-20)30-18(15)11-5-6-12(24)17(26)16(11)25/h5-8,14,18H,9H2,1-4H3,(H,28,30)(H,29,34)(H,32,33)/t14-,18?/m0/s1
InChIKey	AZUPCGNTURDRGR-PIVQAISJSA-N
XLogP	3.86
TPSA	129.98 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-acetyl-2-(1,3-thiazol-2-yl)-4-(2,3,4-trifluorophenyl)-1,4-dihydropyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[5-acetyl-2-(1,3-thiazol-2-yl)-4-(2,3,4-trifluorophenyl)-1,4-dihydropyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 158359590) is (2S)-3-[5-acetyl-2-(1,3-thiazol-2-yl)-4-(2,3,4-trifluorophenyl)-1,4-dihydropyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[5-acetyl-2-(1,3-thiazol-2-yl)-4-(2,3,4-trifluorophenyl)-1,4-dihydropyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[5-acetyl-2-(1,3-thiazol-2-yl)-4-(2,3,4-trifluorophenyl)-1,4-dihydropyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(=O)C1=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)NC(c2nccs2)=NC1c1ccc(F)c(F)c1F.

What is the InChIKey of (2S)-3-[5-acetyl-2-(1,3-thiazol-2-yl)-4-(2,3,4-trifluorophenyl)-1,4-dihydropyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is AZUPCGNTURDRGR-PIVQAISJSA-N. The full InChI is InChI=1S/C23H23F3N4O5S/c1-10(31)15-13(9-14(21(32)33)29-22(34)35-23(2,3)4)28-19(20-27-7-8-36-20)30-18(15)11-5-6-12(24)17(26)16(11)25/h5-8,14,18H,9H2,1-4H3,(H,28,30)(H,29,34)(H,32,33)/t14-,18?/m0/s1.

What are the key properties of (2S)-3-[5-acetyl-2-(1,3-thiazol-2-yl)-4-(2,3,4-trifluorophenyl)-1,4-dihydropyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[5-acetyl-2-(1,3-thiazol-2-yl)-4-(2,3,4-trifluorophenyl)-1,4-dihydropyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 524.52 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-acetyl-2-(1,3-thiazol-2-yl)-4-(2,3,4-trifluorophenyl)-1,4-dihydropyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 158359590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).