(2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C32H38FN3O6 — CID 11548749

IUPAC(2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C(C)OC(C)(C)C)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F
InChIInChI=1S/C32H38FN3O6/c1-17-13-18(2)27(19(3)14-17)36-31(40)34-25-16-22(21-10-12-26(41-8)24(33)15-21)9-11-23(25)29(37)35-28(30(38)39)20(4)42-32(5,6)7/h9-16,20,28H,1-8H3,(H,35,37)(H,38,39)(H2,34,36,40)/t20?,28-/m0/s1
InChIKeyVWZPASNNVLGBJE-GPIXMLASSA-N
MW579.67 g/mol
LogP6.46
Rot. Bonds9

About (2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 11548749) has the molecular formula C32H38FN3O6 and a molecular weight of 579.67 g/mol. Its IUPAC name is (2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID11548749
Molecular FormulaC32H38FN3O6
Molecular Weight579.67 g/mol
Exact Mass579.27
IUPAC Name(2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C(C)OC(C)(C)C)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F
InChIInChI=1S/C32H38FN3O6/c1-17-13-18(2)27(19(3)14-17)36-31(40)34-25-16-22(21-10-12-26(41-8)24(33)15-21)9-11-23(25)29(37)35-28(30(38)39)20(4)42-32(5,6)7/h9-16,20,28H,1-8H3,(H,35,37)(H,38,39)(H2,34,36,40)/t20?,28-/m0/s1
InChIKeyVWZPASNNVLGBJE-GPIXMLASSA-N
XLogP6.46
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 11548749) is (2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for (2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is COc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)C(C)OC(C)(C)C)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F.
What is the InChIKey of (2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is VWZPASNNVLGBJE-GPIXMLASSA-N. The full InChI is InChI=1S/C32H38FN3O6/c1-17-13-18(2)27(19(3)14-17)36-31(40)34-25-16-22(21-10-12-26(41-8)24(33)15-21)9-11-23(25)29(37)35-28(30(38)39)20(4)42-32(5,6)7/h9-16,20,28H,1-8H3,(H,35,37)(H,38,39)(H2,34,36,40)/t20?,28-/m0/s1.
What are the key properties of (2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 579.67 g/mol, XLogP of 6.46, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 11548749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).