IBHDVHVTSKRPBO-KSCSMHSMSA-N

C₁₇H₂₃FN₂O₂ — CID 122457821

About IBHDVHVTSKRPBO-KSCSMHSMSA-N

IBHDVHVTSKRPBO-KSCSMHSMSA-N (PubChem CID 122457821) has the molecular formula C₁₇H₂₃FN₂O₂ and a molecular weight of 306.38 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid.

Molecular Properties

• Compound Name: IBHDVHVTSKRPBO-KSCSMHSMSA-N
• PubChem CID: 122457821
• Molecular Formula: C₁₇H₂₃FN₂O₂
• Molecular Weight: 306.38 g/mol
• Exact Mass: 306.17
• IUPAC Name: (2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid
• SMILES: C=CCN(CCC[C@H](N)C(=O)O)C1C[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C17H23FN2O2/c1-2-9-20(10-3-4-15(19)17(21)22)16-11-14(16)12-5-7-13(18)8-6-12/h2,5-8,14-16H,1,3-4,9-11,19H2,(H,21,22)/t14-,15-,16?/m0/s1
• InChIKey: IBHDVHVTSKRPBO-KSCSMHSMSA-N
• XLogP: 2.36
• TPSA: 66.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.38
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of IBHDVHVTSKRPBO-KSCSMHSMSA-N?

The IUPAC name of IBHDVHVTSKRPBO-KSCSMHSMSA-N (CID 122457821) is (2S)-2-amino-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid.

What is the SMILES notation for IBHDVHVTSKRPBO-KSCSMHSMSA-N?

The canonical SMILES for IBHDVHVTSKRPBO-KSCSMHSMSA-N is C=CCN(CCC[C@H](N)C(=O)O)C1C[C@H]1c1ccc(F)cc1.

What is the InChIKey of IBHDVHVTSKRPBO-KSCSMHSMSA-N?

The InChIKey is IBHDVHVTSKRPBO-KSCSMHSMSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-2-9-20(10-3-4-15(19)17(21)22)16-11-14(16)12-5-7-13(18)8-6-12/h2,5-8,14-16H,1,3-4,9-11,19H2,(H,21,22)/t14-,15-,16?/m0/s1.

What are the key properties of IBHDVHVTSKRPBO-KSCSMHSMSA-N?

IBHDVHVTSKRPBO-KSCSMHSMSA-N has a molecular weight of 306.38 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for IBHDVHVTSKRPBO-KSCSMHSMSA-N is sourced from PubChem (CID 122457821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122457821 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.