(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid

C18H31N5O5 — CID 59099505

About (2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid

(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 59099505) has the molecular formula C18H31N5O5 and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
• PubChem CID: 59099505
• Molecular Formula: C18H31N5O5
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.23
• IUPAC Name: (2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
• SMILES: C[C@@H](CNC(=O)C1CCN(C(=O)CCCNC2=NCC(O)CN2)CC1)C(=O)O
• InChI: InChI=1S/C18H31N5O5/c1-12(17(27)28)9-20-16(26)13-4-7-23(8-5-13)15(25)3-2-6-19-18-21-10-14(24)11-22-18/h12-14,24H,2-11H2,1H3,(H,20,26)(H,27,28)(H2,19,21,22)/t12-/m0/s1
• InChIKey: DDKIOFWGXLESKH-LBPRGKRZSA-N
• XLogP: -1.25
• TPSA: 143.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid (CID 59099505) is (2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid is C[C@@H](CNC(=O)C1CCN(C(=O)CCCNC2=NCC(O)CN2)CC1)C(=O)O.

What is the InChIKey of (2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid?

The InChIKey is DDKIOFWGXLESKH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H31N5O5/c1-12(17(27)28)9-20-16(26)13-4-7-23(8-5-13)15(25)3-2-6-19-18-21-10-14(24)11-22-18/h12-14,24H,2-11H2,1H3,(H,20,26)(H,27,28)(H2,19,21,22)/t12-/m0/s1.

What are the key properties of (2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid?

(2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 397.48 g/mol, XLogP of -1.25, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[1-[4-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 59099505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).