propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate

C30H40N3O8P — CID 130462097

About propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate

propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate (PubChem CID 130462097) has the molecular formula C30H40N3O8P and a molecular weight of 601.64 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate
• PubChem CID: 130462097
• Molecular Formula: C30H40N3O8P
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.26
• IUPAC Name: propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate
• SMILES: CNC(=O)N(/C=C\C=O)C1OC(COP(N[C@@H](C)C(=O)OC(C)C)Oc2ccc(-c3ccc(OC)cc3)cc2)CC1C
• InChI: InChI=1S/C30H40N3O8P/c1-20(2)39-29(35)22(4)32-42(41-26-14-10-24(11-15-26)23-8-12-25(37-6)13-9-23)38-19-27-18-21(3)28(40-27)33(16-7-17-34)30(36)31-5/h7-17,20-22,27-28,32H,18-19H2,1-6H3,(H,31,36)/b16-7-/t21?,22-,27?,28?,42?/m0/s1
• InChIKey: RHAYJTMFDCJSAR-GLKWCFSKSA-N
• XLogP: 5.02
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate (CID 130462097) is propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate is CNC(=O)N(/C=C\C=O)C1OC(COP(N[C@@H](C)C(=O)OC(C)C)Oc2ccc(-c3ccc(OC)cc3)cc2)CC1C.

What is the InChIKey of propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate?

The InChIKey is RHAYJTMFDCJSAR-GLKWCFSKSA-N. The full InChI is InChI=1S/C30H40N3O8P/c1-20(2)39-29(35)22(4)32-42(41-26-14-10-24(11-15-26)23-8-12-25(37-6)13-9-23)38-19-27-18-21(3)28(40-27)33(16-7-17-34)30(36)31-5/h7-17,20-22,27-28,32H,18-19H2,1-6H3,(H,31,36)/b16-7-/t21?,22-,27?,28?,42?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate?

propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate has a molecular weight of 601.64 g/mol, XLogP of 5.02, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate is sourced from PubChem (CID 130462097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).