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

C31H36FN3O5 — CID 25218526

IUPAC(2S,3R)-2-[[4-(3-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3cccc(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C31H36FN3O5/c1-17-13-18(2)26(19(3)14-17)35-30(39)33-25-16-22(21-9-8-10-23(32)15-21)11-12-24(25)28(36)34-27(29(37)38)20(4)40-31(5,6)7/h8-16,20,27H,1-7H3,(H,34,36)(H,37,38)(H2,33,35,39)/t20-,27+/m1/s1
InChIKeyWUFIMPRWQDXAMW-HRFSGMKKSA-N
MW549.64 g/mol
LogP6.45
Rot. Bonds8

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

(2S,3R)-2-[[4-(3-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 25218526) has the molecular formula C31H36FN3O5 and a molecular weight of 549.64 g/mol. Its IUPAC name is (2S,3R)-2-[[4-(3-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[4-(3-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID25218526
Molecular FormulaC31H36FN3O5
Molecular Weight549.64 g/mol
Exact Mass549.26
IUPAC Name(2S,3R)-2-[[4-(3-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3cccc(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C31H36FN3O5/c1-17-13-18(2)26(19(3)14-17)35-30(39)33-25-16-22(21-9-8-10-23(32)15-21)11-12-24(25)28(36)34-27(29(37)38)20(4)40-31(5,6)7/h8-16,20,27H,1-7H3,(H,34,36)(H,37,38)(H2,33,35,39)/t20-,27+/m1/s1
InChIKeyWUFIMPRWQDXAMW-HRFSGMKKSA-N
XLogP6.45
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[4-(3-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S,3R)-2-[[4-(3-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 25218526) is (2S,3R)-2-[[4-(3-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for (2S,3R)-2-[[4-(3-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S,3R)-2-[[4-(3-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is Cc1cc(C)c(NC(=O)Nc2cc(-c3cccc(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1.
What is the InChIKey of (2S,3R)-2-[[4-(3-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is WUFIMPRWQDXAMW-HRFSGMKKSA-N. The full InChI is InChI=1S/C31H36FN3O5/c1-17-13-18(2)26(19(3)14-17)35-30(39)33-25-16-22(21-9-8-10-23(32)15-21)11-12-24(25)28(36)34-27(29(37)38)20(4)40-31(5,6)7/h8-16,20,27H,1-7H3,(H,34,36)(H,37,38)(H2,33,35,39)/t20-,27+/m1/s1.
What are the key properties of (2S,3R)-2-[[4-(3-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S,3R)-2-[[4-(3-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 549.64 g/mol, XLogP of 6.45, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[4-(3-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 25218526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).