propan-2-yl N-[(2S,3R)-1-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethylamino]-1-oxo-3-prop-2-ynoxybutan-2-yl]carbamate

C23H30N2O6 — CID 141411536

About propan-2-yl N-[(2S,3R)-1-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethylamino]-1-oxo-3-prop-2-ynoxybutan-2-yl]carbamate

propan-2-yl N-[(2S,3R)-1-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethylamino]-1-oxo-3-prop-2-ynoxybutan-2-yl]carbamate (PubChem CID 141411536) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is propan-2-yl N-[(2S,3R)-1-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethylamino]-1-oxo-3-prop-2-ynoxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[(2S,3R)-1-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethylamino]-1-oxo-3-prop-2-ynoxybutan-2-yl]carbamate
• PubChem CID: 141411536
• Molecular Formula: C23H30N2O6
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.21
• IUPAC Name: propan-2-yl N-[(2S,3R)-1-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethylamino]-1-oxo-3-prop-2-ynoxybutan-2-yl]carbamate
• SMILES: C#CCOc1ccc(CCNC(=O)[C@@H](NC(=O)OC(C)C)[C@@H](C)OCC#C)cc1OC
• InChI: InChI=1S/C23H30N2O6/c1-7-13-29-17(5)21(25-23(27)31-16(3)4)22(26)24-12-11-18-9-10-19(30-14-8-2)20(15-18)28-6/h1-2,9-10,15-17,21H,11-14H2,3-6H3,(H,24,26)(H,25,27)/t17-,21+/m1/s1
• InChIKey: RGWWBQRUTHGIPY-UTKZUKDTSA-N
• XLogP: 1.91
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.50
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S,3R)-1-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethylamino]-1-oxo-3-prop-2-ynoxybutan-2-yl]carbamate?

The IUPAC name of propan-2-yl N-[(2S,3R)-1-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethylamino]-1-oxo-3-prop-2-ynoxybutan-2-yl]carbamate (CID 141411536) is propan-2-yl N-[(2S,3R)-1-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethylamino]-1-oxo-3-prop-2-ynoxybutan-2-yl]carbamate.

What is the SMILES notation for propan-2-yl N-[(2S,3R)-1-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethylamino]-1-oxo-3-prop-2-ynoxybutan-2-yl]carbamate?

The canonical SMILES for propan-2-yl N-[(2S,3R)-1-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethylamino]-1-oxo-3-prop-2-ynoxybutan-2-yl]carbamate is C#CCOc1ccc(CCNC(=O)[C@@H](NC(=O)OC(C)C)[C@@H](C)OCC#C)cc1OC.

What is the InChIKey of propan-2-yl N-[(2S,3R)-1-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethylamino]-1-oxo-3-prop-2-ynoxybutan-2-yl]carbamate?

The InChIKey is RGWWBQRUTHGIPY-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-7-13-29-17(5)21(25-23(27)31-16(3)4)22(26)24-12-11-18-9-10-19(30-14-8-2)20(15-18)28-6/h1-2,9-10,15-17,21H,11-14H2,3-6H3,(H,24,26)(H,25,27)/t17-,21+/m1/s1.

What are the key properties of propan-2-yl N-[(2S,3R)-1-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethylamino]-1-oxo-3-prop-2-ynoxybutan-2-yl]carbamate?

propan-2-yl N-[(2S,3R)-1-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethylamino]-1-oxo-3-prop-2-ynoxybutan-2-yl]carbamate has a molecular weight of 430.50 g/mol, XLogP of 1.91, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(2S,3R)-1-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethylamino]-1-oxo-3-prop-2-ynoxybutan-2-yl]carbamate is sourced from PubChem (CID 141411536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).