(2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide

C20H29N3O6 — CID 42638784

About (2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide

(2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide (PubChem CID 42638784) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is (2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
• PubChem CID: 42638784
• Molecular Formula: C20H29N3O6
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.21
• IUPAC Name: (2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
• SMILES: COC[C@H](NC(=O)[C@@H](N)COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C20H29N3O6/c1-20(12-29-20)17(24)15(9-13-7-5-4-6-8-13)22-19(26)16(11-28-3)23-18(25)14(21)10-27-2/h4-8,14-16H,9-12,21H2,1-3H3,(H,22,26)(H,23,25)/t14-,15-,16-,20+/m0/s1
• InChIKey: NZPLDAHZGRHINM-ZKNHNOBHSA-N
• XLogP: -0.82
• TPSA: 132.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide?

The IUPAC name of (2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide (CID 42638784) is (2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide?

The canonical SMILES for (2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide is COC[C@H](NC(=O)[C@@H](N)COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide?

The InChIKey is NZPLDAHZGRHINM-ZKNHNOBHSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-20(12-29-20)17(24)15(9-13-7-5-4-6-8-13)22-19(26)16(11-28-3)23-18(25)14(21)10-27-2/h4-8,14-16H,9-12,21H2,1-3H3,(H,22,26)(H,23,25)/t14-,15-,16-,20+/m0/s1.

What are the key properties of (2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide?

(2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide has a molecular weight of 407.47 g/mol, XLogP of -0.82, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 42638784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).