2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride

C20H30ClN5O6 — CID 67623675

About 2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride

2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride (PubChem CID 67623675) has the molecular formula C20H30ClN5O6 and a molecular weight of 471.94 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride
• PubChem CID: 67623675
• Molecular Formula: C20H30ClN5O6
• Molecular Weight: 471.94 g/mol
• Exact Mass: 471.19
• IUPAC Name: 2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc([C@@H]2C[C@H](CC(=O)NCC(NC(=O)OCCCC)C(=O)O)ON2)cc1
• InChI: InChI=1S/C20H29N5O6.ClH/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22;/h4-7,14-16,25H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28);1H/t14-,15+,16?;/m1./s1
• InChIKey: HCQJXGBHUQJARO-MVYKELPVSA-N
• XLogP: 1.21
• TPSA: 175.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.94
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride?

The IUPAC name of 2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride (CID 67623675) is 2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride.

What is the SMILES notation for 2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride?

The canonical SMILES for 2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc([C@@H]2C[C@H](CC(=O)NCC(NC(=O)OCCCC)C(=O)O)ON2)cc1.

What is the InChIKey of 2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride?

The InChIKey is HCQJXGBHUQJARO-MVYKELPVSA-N. The full InChI is InChI=1S/C20H29N5O6.ClH/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22;/h4-7,14-16,25H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28);1H/t14-,15+,16?;/m1./s1.

What are the key properties of 2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride?

2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride has a molecular weight of 471.94 g/mol, XLogP of 1.21, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(butoxycarbonylamino)-3-[[2-[(3S,5R)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]acetyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 67623675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).