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

C31H35F2N3O5 — CID 25218528

IUPAC(2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C31H35F2N3O5/c1-16-12-17(2)26(18(3)13-16)36-30(40)34-25-15-21(20-9-11-23(32)24(33)14-20)8-10-22(25)28(37)35-27(29(38)39)19(4)41-31(5,6)7/h8-15,19,27H,1-7H3,(H,35,37)(H,38,39)(H2,34,36,40)/t19-,27+/m1/s1
InChIKeyIVTWTRKNKDMKHF-WINIVTDRSA-N
MW567.63 g/mol
LogP6.59
Rot. Bonds8

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

(2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 25218528) has the molecular formula C31H35F2N3O5 and a molecular weight of 567.63 g/mol. Its IUPAC name is (2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID25218528
Molecular FormulaC31H35F2N3O5
Molecular Weight567.63 g/mol
Exact Mass567.25
IUPAC Name(2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C31H35F2N3O5/c1-16-12-17(2)26(18(3)13-16)36-30(40)34-25-15-21(20-9-11-23(32)24(33)14-20)8-10-22(25)28(37)35-27(29(38)39)19(4)41-31(5,6)7/h8-15,19,27H,1-7H3,(H,35,37)(H,38,39)(H2,34,36,40)/t19-,27+/m1/s1
InChIKeyIVTWTRKNKDMKHF-WINIVTDRSA-N
XLogP6.59
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.63
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 25218528) is (2S,3R)-2-[[4-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is Cc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(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-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is IVTWTRKNKDMKHF-WINIVTDRSA-N. The full InChI is InChI=1S/C31H35F2N3O5/c1-16-12-17(2)26(18(3)13-16)36-30(40)34-25-15-21(20-9-11-23(32)24(33)14-20)8-10-22(25)28(37)35-27(29(38)39)19(4)41-31(5,6)7/h8-15,19,27H,1-7H3,(H,35,37)(H,38,39)(H2,34,36,40)/t19-,27+/m1/s1.
What are the key properties of (2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S,3R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 567.63 g/mol, XLogP of 6.59, 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-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 25218528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).