[(1S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(oxetan-3-yl)-2-oxoethyl]carbamic acid

C28H33N3O8 — CID 118691132

About [(1S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(oxetan-3-yl)-2-oxoethyl]carbamic acid

[(1S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(oxetan-3-yl)-2-oxoethyl]carbamic acid (PubChem CID 118691132) has the molecular formula C28H33N3O8 and a molecular weight of 539.59 g/mol. Its IUPAC name is [(1S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(oxetan-3-yl)-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(oxetan-3-yl)-2-oxoethyl]carbamic acid
• PubChem CID: 118691132
• Molecular Formula: C28H33N3O8
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.23
• IUPAC Name: [(1S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(oxetan-3-yl)-2-oxoethyl]carbamic acid
• SMILES: COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)O)C2COC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@]2(C)CO2)cc1
• InChI: InChI=1S/C28H33N3O8/c1-28(16-39-28)24(32)21(12-17-6-4-3-5-7-17)29-25(33)22(13-18-8-10-20(37-2)11-9-18)30-26(34)23(31-27(35)36)19-14-38-15-19/h3-11,19,21-23,31H,12-16H2,1-2H3,(H,29,33)(H,30,34)(H,35,36)/t21-,22-,23-,28-/m0/s1
• InChIKey: MNOVMRQKZNDHNB-AMZZYFJHSA-N
• XLogP: 1.09
• TPSA: 155.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
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 [(1S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(oxetan-3-yl)-2-oxoethyl]carbamic acid?

The IUPAC name of [(1S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(oxetan-3-yl)-2-oxoethyl]carbamic acid (CID 118691132) is [(1S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(oxetan-3-yl)-2-oxoethyl]carbamic acid.

What is the SMILES notation for [(1S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(oxetan-3-yl)-2-oxoethyl]carbamic acid?

The canonical SMILES for [(1S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(oxetan-3-yl)-2-oxoethyl]carbamic acid is COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)O)C2COC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@]2(C)CO2)cc1.

What is the InChIKey of [(1S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(oxetan-3-yl)-2-oxoethyl]carbamic acid?

The InChIKey is MNOVMRQKZNDHNB-AMZZYFJHSA-N. The full InChI is InChI=1S/C28H33N3O8/c1-28(16-39-28)24(32)21(12-17-6-4-3-5-7-17)29-25(33)22(13-18-8-10-20(37-2)11-9-18)30-26(34)23(31-27(35)36)19-14-38-15-19/h3-11,19,21-23,31H,12-16H2,1-2H3,(H,29,33)(H,30,34)(H,35,36)/t21-,22-,23-,28-/m0/s1.

What are the key properties of [(1S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(oxetan-3-yl)-2-oxoethyl]carbamic acid?

[(1S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(oxetan-3-yl)-2-oxoethyl]carbamic acid has a molecular weight of 539.59 g/mol, XLogP of 1.09, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-(oxetan-3-yl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 118691132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).