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

C31H43N3O7 — CID 71018625

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

(3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 71018625) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is (3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

• Compound Name: (3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• PubChem CID: 71018625
• Molecular Formula: C31H43N3O7
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.31
• IUPAC Name: (3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• SMILES: COCCOc1ccc(C(=O)NC(C(=O)O)[C@@H](C)OC(C)(C)C)c(NC(=O)Nc2c(C)cc(CC3CC3)cc2C)c1
• InChI: InChI=1S/C31H43N3O7/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)/t20-,27?/m1/s1
• InChIKey: GNKPRTQTJZVZGD-ACVCQEAVSA-N
• XLogP: 5.31
• TPSA: 135.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 71018625) is (3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

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

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

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

The InChIKey is GNKPRTQTJZVZGD-ACVCQEAVSA-N. The full InChI is InChI=1S/C31H43N3O7/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)/t20-,27?/m1/s1.

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

(3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 569.70 g/mol, XLogP of 5.31, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 71018625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).