(2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid

C17H27N5O6S — CID 172973209

About (2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid

(2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid (PubChem CID 172973209) has the molecular formula C17H27N5O6S and a molecular weight of 429.50 g/mol. Its IUPAC name is (2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid
• PubChem CID: 172973209
• Molecular Formula: C17H27N5O6S
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.17
• IUPAC Name: (2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid
• SMILES: C[C@H](N)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C17H27N5O6S/c1-8(18)10(13(24)25)21-12(23)11(9-7-29-15(19)20-9)22-28-17(5,6)14(26)27-16(2,3)4/h7-8,10H,18H2,1-6H3,(H2,19,20)(H,21,23)(H,24,25)/b22-11-/t8-,10-/m0/s1
• InChIKey: AOELRKCNUNRODN-RQBCRACVSA-N
• XLogP: 0.48
• TPSA: 179.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid?

The IUPAC name of (2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid (CID 172973209) is (2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid.

What is the SMILES notation for (2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid?

The canonical SMILES for (2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid is C[C@H](N)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c1csc(N)n1)C(=O)O.

What is the InChIKey of (2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid?

The InChIKey is AOELRKCNUNRODN-RQBCRACVSA-N. The full InChI is InChI=1S/C17H27N5O6S/c1-8(18)10(13(24)25)21-12(23)11(9-7-29-15(19)20-9)22-28-17(5,6)14(26)27-16(2,3)4/h7-8,10H,18H2,1-6H3,(H2,19,20)(H,21,23)(H,24,25)/b22-11-/t8-,10-/m0/s1.

What are the key properties of (2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid?

(2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid has a molecular weight of 429.50 g/mol, XLogP of 0.48, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-amino-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]butanoic acid is sourced from PubChem (CID 172973209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).