benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C18H28N3O7P — CID 54326340

About benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 54326340) has the molecular formula C18H28N3O7P and a molecular weight of 429.41 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 54326340
• Molecular Formula: C18H28N3O7P
• Molecular Weight: 429.41 g/mol
• Exact Mass: 429.17
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: COP(=O)(OC)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C18H28N3O7P/c1-12(17(23)21-14(3)29(25,26-4)27-5)19-16(22)13(2)20-18(24)28-11-15-9-7-6-8-10-15/h6-10,12-14H,11H2,1-5H3,(H,19,22)(H,20,24)(H,21,23)/t12-,13-,14+/m0/s1
• InChIKey: SVFAOLPEYFXRMR-MELADBBJSA-N
• XLogP: 1.75
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.41
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 54326340) is benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is COP(=O)(OC)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is SVFAOLPEYFXRMR-MELADBBJSA-N. The full InChI is InChI=1S/C18H28N3O7P/c1-12(17(23)21-14(3)29(25,26-4)27-5)19-16(22)13(2)20-18(24)28-11-15-9-7-6-8-10-15/h6-10,12-14H,11H2,1-5H3,(H,19,22)(H,20,24)(H,21,23)/t12-,13-,14+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 429.41 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54326340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).