(2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C27H33FN6O5 — CID 69432106

About (2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 69432106) has the molecular formula C27H33FN6O5 and a molecular weight of 540.60 g/mol. Its IUPAC name is (2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 69432106
• Molecular Formula: C27H33FN6O5
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.25
• IUPAC Name: (2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: Nc1c(C2=NCC(F)CN2)cccc1N1CCC(C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)CC1
• InChI: InChI=1S/C27H33FN6O5/c28-19-13-30-24(31-14-19)20-7-4-8-22(23(20)29)34-11-9-18(10-12-34)25(35)32-15-21(26(36)37)33-27(38)39-16-17-5-2-1-3-6-17/h1-8,18-19,21H,9-16,29H2,(H,30,31)(H,32,35)(H,33,38)(H,36,37)/t21-/m0/s1
• InChIKey: ZLZYGBBBZOSBKH-NRFANRHFSA-N
• XLogP: 1.67
• TPSA: 158.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 69432106) is (2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is Nc1c(C2=NCC(F)CN2)cccc1N1CCC(C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)CC1.

What is the InChIKey of (2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is ZLZYGBBBZOSBKH-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33FN6O5/c28-19-13-30-24(31-14-19)20-7-4-8-22(23(20)29)34-11-9-18(10-12-34)25(35)32-15-21(26(36)37)33-27(38)39-16-17-5-2-1-3-6-17/h1-8,18-19,21H,9-16,29H2,(H,30,31)(H,32,35)(H,33,38)(H,36,37)/t21-/m0/s1.

What are the key properties of (2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?

(2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 540.60 g/mol, XLogP of 1.67, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[1-[2-amino-3-(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 69432106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).