2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid

C20H26N4O8 — CID 24983656

About 2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid

2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid (PubChem CID 24983656) has the molecular formula C20H26N4O8 and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid
• PubChem CID: 24983656
• Molecular Formula: C20H26N4O8
• Molecular Weight: 450.45 g/mol
• Exact Mass: 450.18
• IUPAC Name: 2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid
• SMILES: CCC[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)NCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C20H26N4O8/c1-2-3-12(23-20(31)16-15(32-16)19(30)22-9-14(26)27)18(29)24-13(17(21)28)8-10-4-6-11(25)7-5-10/h4-7,12-13,15-16,25H,2-3,8-9H2,1H3,(H2,21,28)(H,22,30)(H,23,31)(H,24,29)(H,26,27)/t12-,13-,15+,16+/m0/s1
• InChIKey: PHYNRSOATPWBJE-WMHQRMGPSA-N
• XLogP: -1.84
• TPSA: 200.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.45
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	6
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 2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid (CID 24983656) is 2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid is CCC[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)NCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of 2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid?

The InChIKey is PHYNRSOATPWBJE-WMHQRMGPSA-N. The full InChI is InChI=1S/C20H26N4O8/c1-2-3-12(23-20(31)16-15(32-16)19(30)22-9-14(26)27)18(29)24-13(17(21)28)8-10-4-6-11(25)7-5-10/h4-7,12-13,15-16,25H,2-3,8-9H2,1H3,(H2,21,28)(H,22,30)(H,23,31)(H,24,29)(H,26,27)/t12-,13-,15+,16+/m0/s1.

What are the key properties of 2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid?

2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid has a molecular weight of 450.45 g/mol, XLogP of -1.84, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 24983656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).