3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid

C21H29NO5 — CID 70153736

About 3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid

3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid (PubChem CID 70153736) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
• PubChem CID: 70153736
• Molecular Formula: C21H29NO5
• Molecular Weight: 375.47 g/mol
• Exact Mass: 375.20
• IUPAC Name: 3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
• SMILES: C=CCC(C(=O)O)C(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C21H29NO5/c1-5-9-16(20(24)25)17(12-14(2)3)19(23)22-18(21(26)27-4)13-15-10-7-6-8-11-15/h5-8,10-11,14,16-18H,1,9,12-13H2,2-4H3,(H,22,23)(H,24,25)/t16?,17?,18-/m0/s1
• InChIKey: JJLRMADYERPFIE-ABHNRTSZSA-N
• XLogP: 2.83
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.47
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid?

The IUPAC name of 3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid (CID 70153736) is 3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid.

What is the SMILES notation for 3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid?

The canonical SMILES for 3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid is C=CCC(C(=O)O)C(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC.

What is the InChIKey of 3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid?

The InChIKey is JJLRMADYERPFIE-ABHNRTSZSA-N. The full InChI is InChI=1S/C21H29NO5/c1-5-9-16(20(24)25)17(12-14(2)3)19(23)22-18(21(26)27-4)13-15-10-7-6-8-11-15/h5-8,10-11,14,16-18H,1,9,12-13H2,2-4H3,(H,22,23)(H,24,25)/t16?,17?,18-/m0/s1.

What are the key properties of 3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid?

3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid has a molecular weight of 375.47 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid is sourced from PubChem (CID 70153736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).