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

C25H32FN3O5 — CID 25218521

IUPAC(2S,3R)-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C25H32FN3O5/c1-13-10-14(2)20(15(3)11-13)29-24(33)27-19-12-17(26)8-9-18(19)22(30)28-21(23(31)32)16(4)34-25(5,6)7/h8-12,16,21H,1-7H3,(H,28,30)(H,31,32)(H2,27,29,33)/t16-,21+/m1/s1
InChIKeyYJVWIBORNAOHFW-IERDGZPVSA-N
MW473.55 g/mol
LogP4.78
Rot. Bonds7

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

(2S,3R)-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 25218521) has the molecular formula C25H32FN3O5 and a molecular weight of 473.55 g/mol. Its IUPAC name is (2S,3R)-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID25218521
Molecular FormulaC25H32FN3O5
Molecular Weight473.55 g/mol
Exact Mass473.23
IUPAC Name(2S,3R)-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C25H32FN3O5/c1-13-10-14(2)20(15(3)11-13)29-24(33)27-19-12-17(26)8-9-18(19)22(30)28-21(23(31)32)16(4)34-25(5,6)7/h8-12,16,21H,1-7H3,(H,28,30)(H,31,32)(H2,27,29,33)/t16-,21+/m1/s1
InChIKeyYJVWIBORNAOHFW-IERDGZPVSA-N
XLogP4.78
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.78
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-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S,3R)-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 25218521) is (2S,3R)-2-[[4-fluoro-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-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S,3R)-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is Cc1cc(C)c(NC(=O)Nc2cc(F)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-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is YJVWIBORNAOHFW-IERDGZPVSA-N. The full InChI is InChI=1S/C25H32FN3O5/c1-13-10-14(2)20(15(3)11-13)29-24(33)27-19-12-17(26)8-9-18(19)22(30)28-21(23(31)32)16(4)34-25(5,6)7/h8-12,16,21H,1-7H3,(H,28,30)(H,31,32)(H2,27,29,33)/t16-,21+/m1/s1.
What are the key properties of (2S,3R)-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S,3R)-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 473.55 g/mol, XLogP of 4.78, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 25218521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).