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

C21H28N4O8 — CID 24985784

About 2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-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]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid (PubChem CID 24985784) has the molecular formula C21H28N4O8 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-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]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid
• PubChem CID: 24985784
• Molecular Formula: C21H28N4O8
• Molecular Weight: 464.48 g/mol
• Exact Mass: 464.19
• IUPAC Name: 2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid
• SMILES: CC(C)C[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/C21H28N4O8/c1-10(2)7-14(25-21(32)17-16(33-17)20(31)23-9-15(27)28)19(30)24-13(18(22)29)8-11-3-5-12(26)6-4-11/h3-6,10,13-14,16-17,26H,7-9H2,1-2H3,(H2,22,29)(H,23,31)(H,24,30)(H,25,32)(H,27,28)/t13-,14-,16+,17+/m0/s1
• InChIKey: AUHPFBNTBDQEDN-XJNFMUPTSA-N
• XLogP: -1.60
• TPSA: 200.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.48
LogP ≤ 5	-1.60
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]-4-methyl-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]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid (CID 24985784) is 2-[[(2R,3R)-3-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-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]-4-methyl-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]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid is CC(C)C[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]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid?

The InChIKey is AUHPFBNTBDQEDN-XJNFMUPTSA-N. The full InChI is InChI=1S/C21H28N4O8/c1-10(2)7-14(25-21(32)17-16(33-17)20(31)23-9-15(27)28)19(30)24-13(18(22)29)8-11-3-5-12(26)6-4-11/h3-6,10,13-14,16-17,26H,7-9H2,1-2H3,(H2,22,29)(H,23,31)(H,24,30)(H,25,32)(H,27,28)/t13-,14-,16+,17+/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]-4-methyl-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]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid has a molecular weight of 464.48 g/mol, XLogP of -1.60, 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]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 24985784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).