(2S)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-phenylmethoxypropanoic acid

C33H31F2N3O5 — CID 58994745

IUPAC(2S)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-phenylmethoxypropanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)N[C@@H](COCc2ccccc2)C(=O)O)c(C)c1
InChIInChI=1S/C33H31F2N3O5/c1-19-13-20(2)30(21(3)14-19)38-33(42)37-28-16-24(23-10-12-26(34)27(35)15-23)9-11-25(28)31(39)36-29(32(40)41)18-43-17-22-7-5-4-6-8-22/h4-16,29H,17-18H2,1-3H3,(H,36,39)(H,40,41)(H2,37,38,42)/t29-/m0/s1
InChIKeyCUCNQGCEFVZELP-LJAQVGFWSA-N
MW587.62 g/mol
LogP6.60
Rot. Bonds10

About (2S)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-phenylmethoxypropanoic acid

(2S)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-phenylmethoxypropanoic acid (PubChem CID 58994745) has the molecular formula C33H31F2N3O5 and a molecular weight of 587.62 g/mol. Its IUPAC name is (2S)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-phenylmethoxypropanoic acid
PubChem CID58994745
Molecular FormulaC33H31F2N3O5
Molecular Weight587.62 g/mol
Exact Mass587.22
IUPAC Name(2S)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-phenylmethoxypropanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)N[C@@H](COCc2ccccc2)C(=O)O)c(C)c1
InChIInChI=1S/C33H31F2N3O5/c1-19-13-20(2)30(21(3)14-19)38-33(42)37-28-16-24(23-10-12-26(34)27(35)15-23)9-11-25(28)31(39)36-29(32(40)41)18-43-17-22-7-5-4-6-8-22/h4-16,29H,17-18H2,1-3H3,(H,36,39)(H,40,41)(H2,37,38,42)/t29-/m0/s1
InChIKeyCUCNQGCEFVZELP-LJAQVGFWSA-N
XLogP6.60
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-phenylmethoxypropanoic acid (CID 58994745) is (2S)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-phenylmethoxypropanoic acid is Cc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)N[C@@H](COCc2ccccc2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-phenylmethoxypropanoic acid?
The InChIKey is CUCNQGCEFVZELP-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H31F2N3O5/c1-19-13-20(2)30(21(3)14-19)38-33(42)37-28-16-24(23-10-12-26(34)27(35)15-23)9-11-25(28)31(39)36-29(32(40)41)18-43-17-22-7-5-4-6-8-22/h4-16,29H,17-18H2,1-3H3,(H,36,39)(H,40,41)(H2,37,38,42)/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-phenylmethoxypropanoic acid?
(2S)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-phenylmethoxypropanoic acid has a molecular weight of 587.62 g/mol, XLogP of 6.60, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 58994745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).