methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate

C19H29N2O8P — CID 101262664

About methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate

methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate (PubChem CID 101262664) has the molecular formula C19H29N2O8P and a molecular weight of 444.42 g/mol. Its IUPAC name is methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
• PubChem CID: 101262664
• Molecular Formula: C19H29N2O8P
• Molecular Weight: 444.42 g/mol
• Exact Mass: 444.17
• IUPAC Name: methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
• SMILES: COC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)P(=O)(OC)OC
• InChI: InChI=1S/C19H29N2O8P/c1-19(2,3)29-18(24)20-14(12-13-10-8-7-9-11-13)15(22)21-16(17(23)26-4)30(25,27-5)28-6/h7-11,14,16H,12H2,1-6H3,(H,20,24)(H,21,22)/t14-,16-/m0/s1
• InChIKey: HNZHJEBKDLKFRV-HOCLYGCPSA-N
• XLogP: 2.22
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.42
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?

The IUPAC name of methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate (CID 101262664) is methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate.

What is the SMILES notation for methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?

The canonical SMILES for methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate is COC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)P(=O)(OC)OC.

What is the InChIKey of methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?

The InChIKey is HNZHJEBKDLKFRV-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H29N2O8P/c1-19(2,3)29-18(24)20-14(12-13-10-8-7-9-11-13)15(22)21-16(17(23)26-4)30(25,27-5)28-6/h7-11,14,16H,12H2,1-6H3,(H,20,24)(H,21,22)/t14-,16-/m0/s1.

What are the key properties of methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate?

methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate has a molecular weight of 444.42 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 101262664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).