(2S)-2-[3-(methoxymethoxy)propanoylamino]-N-[2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide

C22H31N3O7 — CID 144719126

About (2S)-2-[3-(methoxymethoxy)propanoylamino]-N-[2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide

(2S)-2-[3-(methoxymethoxy)propanoylamino]-N-[2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide (PubChem CID 144719126) has the molecular formula C22H31N3O7 and a molecular weight of 449.50 g/mol. Its IUPAC name is (2S)-2-[3-(methoxymethoxy)propanoylamino]-N-[2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(methoxymethoxy)propanoylamino]-N-[2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide
• PubChem CID: 144719126
• Molecular Formula: C22H31N3O7
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.22
• IUPAC Name: (2S)-2-[3-(methoxymethoxy)propanoylamino]-N-[2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide
• SMILES: COCOCCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C22H31N3O7/c1-15(24-18(26)9-10-31-14-30-3)21(29)23-12-19(27)25-17(20(28)22(2)13-32-22)11-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,23,29)(H,24,26)(H,25,27)/t15-,17-,22+/m0/s1
• InChIKey: RZVSZVUMQALOIS-GIMINZRKSA-N
• XLogP: -0.30
• TPSA: 135.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(methoxymethoxy)propanoylamino]-N-[2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide?

The IUPAC name of (2S)-2-[3-(methoxymethoxy)propanoylamino]-N-[2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide (CID 144719126) is (2S)-2-[3-(methoxymethoxy)propanoylamino]-N-[2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide.

What is the SMILES notation for (2S)-2-[3-(methoxymethoxy)propanoylamino]-N-[2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide?

The canonical SMILES for (2S)-2-[3-(methoxymethoxy)propanoylamino]-N-[2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide is COCOCCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-2-[3-(methoxymethoxy)propanoylamino]-N-[2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide?

The InChIKey is RZVSZVUMQALOIS-GIMINZRKSA-N. The full InChI is InChI=1S/C22H31N3O7/c1-15(24-18(26)9-10-31-14-30-3)21(29)23-12-19(27)25-17(20(28)22(2)13-32-22)11-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,23,29)(H,24,26)(H,25,27)/t15-,17-,22+/m0/s1.

What are the key properties of (2S)-2-[3-(methoxymethoxy)propanoylamino]-N-[2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide?

(2S)-2-[3-(methoxymethoxy)propanoylamino]-N-[2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide has a molecular weight of 449.50 g/mol, XLogP of -0.30, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(methoxymethoxy)propanoylamino]-N-[2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide is sourced from PubChem (CID 144719126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).