(2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

C24H27N5O5S — CID 51035163

About (2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

(2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 51035163) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is (2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
• PubChem CID: 51035163
• Molecular Formula: C24H27N5O5S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.17
• IUPAC Name: (2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
• SMILES: Cc1nc(NCCCc2cccc(O)c2)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)O
• InChI: InChI=1S/C24H27N5O5S/c1-14-20(22(32)29-18(23(33)34)13-26-21(31)19-9-5-11-35-19)15(2)28-24(27-14)25-10-4-7-16-6-3-8-17(30)12-16/h3,5-6,8-9,11-12,18,30H,4,7,10,13H2,1-2H3,(H,26,31)(H,29,32)(H,33,34)(H,25,27,28)/t18-/m0/s1
• InChIKey: HALUBHJSILWAKU-SFHVURJKSA-N
• XLogP: 2.52
• TPSA: 153.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

The IUPAC name of (2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (CID 51035163) is (2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is Cc1nc(NCCCc2cccc(O)c2)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

The InChIKey is HALUBHJSILWAKU-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-14-20(22(32)29-18(23(33)34)13-26-21(31)19-9-5-11-35-19)15(2)28-24(27-14)25-10-4-7-16-6-3-8-17(30)12-16/h3,5-6,8-9,11-12,18,30H,4,7,10,13H2,1-2H3,(H,26,31)(H,29,32)(H,33,34)(H,25,27,28)/t18-/m0/s1.

What are the key properties of (2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?

(2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 497.58 g/mol, XLogP of 2.52, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 51035163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).