(2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one

C28H39N3O6 — CID 69101911

About (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one

(2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one (PubChem CID 69101911) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one
• PubChem CID: 69101911
• Molecular Formula: C28H39N3O6
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.28
• IUPAC Name: (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)[C@H](C)N)C[C@@H](O)[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C28H39N3O6/c1-19(29)28(33)31-16-24(32)27(21-6-8-22(35-3)9-7-21)26(17-31)37-18-20-5-10-25-23(15-20)30(12-14-36-25)11-4-13-34-2/h5-10,15,19,24,26-27,32H,4,11-14,16-18,29H2,1-3H3/t19-,24+,26-,27-/m0/s1
• InChIKey: PQRGVZZNXCKMCG-XETKKBBYSA-N
• XLogP: 2.15
• TPSA: 106.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
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-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one?

The IUPAC name of (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one (CID 69101911) is (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one?

The canonical SMILES for (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)[C@H](C)N)C[C@@H](O)[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one?

The InChIKey is PQRGVZZNXCKMCG-XETKKBBYSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-19(29)28(33)31-16-24(32)27(21-6-8-22(35-3)9-7-21)26(17-31)37-18-20-5-10-25-23(15-20)30(12-14-36-25)11-4-13-34-2/h5-10,15,19,24,26-27,32H,4,11-14,16-18,29H2,1-3H3/t19-,24+,26-,27-/m0/s1.

What are the key properties of (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one?

(2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one has a molecular weight of 513.64 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[(3S,4S,5R)-3-hydroxy-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 69101911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).