potassium (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C31H42KN3O7 — CID 68671619

About potassium (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

potassium (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 68671619) has the molecular formula C31H42KN3O7 and a molecular weight of 607.79 g/mol. Its IUPAC name is potassium (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

• Compound Name: potassium (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
• PubChem CID: 68671619
• Molecular Formula: C31H42KN3O7
• Molecular Weight: 607.79 g/mol
• Exact Mass: 607.27
• IUPAC Name: potassium (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
• SMILES: COCCOc1ccc(C(=O)N[C@H](C(=O)[O-])[C@@H](C)OC(C)(C)C)c(NC(=O)Nc2c(C)cc(CC3CC3)cc2C)c1.[K+]
• InChI: InChI=1S/C31H43N3O7.K/c1-18-14-22(16-21-8-9-21)15-19(2)26(18)34-30(38)32-25-17-23(40-13-12-39-7)10-11-24(25)28(35)33-27(29(36)37)20(3)41-31(4,5)6;/h10-11,14-15,17,20-21,27H,8-9,12-13,16H2,1-7H3,(H,33,35)(H,36,37)(H2,32,34,38);/q;+1/p-1/t20-,27+;/m1./s1
• InChIKey: IYOFJEVKLMFHEC-BCKHYTPRSA-M
• XLogP: 0.98
• TPSA: 138.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.79
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The IUPAC name of potassium (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 68671619) is potassium (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

What is the SMILES notation for potassium (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The canonical SMILES for potassium (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is COCCOc1ccc(C(=O)N[C@H](C(=O)[O-])[C@@H](C)OC(C)(C)C)c(NC(=O)Nc2c(C)cc(CC3CC3)cc2C)c1.[K+].

What is the InChIKey of potassium (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The InChIKey is IYOFJEVKLMFHEC-BCKHYTPRSA-M. The full InChI is InChI=1S/C31H43N3O7.K/c1-18-14-22(16-21-8-9-21)15-19(2)26(18)34-30(38)32-25-17-23(40-13-12-39-7)10-11-24(25)28(35)33-27(29(36)37)20(3)41-31(4,5)6;/h10-11,14-15,17,20-21,27H,8-9,12-13,16H2,1-7H3,(H,33,35)(H,36,37)(H2,32,34,38);/q;+1/p-1/t20-,27+;/m1./s1.

What are the key properties of potassium (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

potassium (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 607.79 g/mol, XLogP of 0.98, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for potassium (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 68671619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).