[(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate

C33H31F2N3O5 — CID 91110910

IUPAC[(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)OC(=O)[C@@H](N)COCc2ccccc2)c(C)c1
InChIInChI=1S/C33H31F2N3O5/c1-19-13-20(2)30(21(3)14-19)38-33(41)37-29-16-24(23-10-12-26(34)27(35)15-23)9-11-25(29)31(39)43-32(40)28(36)18-42-17-22-7-5-4-6-8-22/h4-16,28H,17-18,36H2,1-3H3,(H2,37,38,41)/t28-/m0/s1
InChIKeyTUYSMMOVYFKYJC-NDEPHWFRSA-N
MW587.62 g/mol
LogP6.43
Rot. Bonds9

About [(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate

[(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate (PubChem CID 91110910) has the molecular formula C33H31F2N3O5 and a molecular weight of 587.62 g/mol. Its IUPAC name is [(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate
PubChem CID91110910
Molecular FormulaC33H31F2N3O5
Molecular Weight587.62 g/mol
Exact Mass587.22
IUPAC Name[(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)OC(=O)[C@@H](N)COCc2ccccc2)c(C)c1
InChIInChI=1S/C33H31F2N3O5/c1-19-13-20(2)30(21(3)14-19)38-33(41)37-29-16-24(23-10-12-26(34)27(35)15-23)9-11-25(29)31(39)43-32(40)28(36)18-42-17-22-7-5-4-6-8-22/h4-16,28H,17-18,36H2,1-3H3,(H2,37,38,41)/t28-/m0/s1
InChIKeyTUYSMMOVYFKYJC-NDEPHWFRSA-N
XLogP6.43
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate?
The IUPAC name of [(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate (CID 91110910) is [(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate.
What is the SMILES notation for [(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate?
The canonical SMILES for [(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate is Cc1cc(C)c(NC(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)OC(=O)[C@@H](N)COCc2ccccc2)c(C)c1.
What is the InChIKey of [(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate?
The InChIKey is TUYSMMOVYFKYJC-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H31F2N3O5/c1-19-13-20(2)30(21(3)14-19)38-33(41)37-29-16-24(23-10-12-26(34)27(35)15-23)9-11-25(29)31(39)43-32(40)28(36)18-42-17-22-7-5-4-6-8-22/h4-16,28H,17-18,36H2,1-3H3,(H2,37,38,41)/t28-/m0/s1.
What are the key properties of [(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate?
[(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate has a molecular weight of 587.62 g/mol, XLogP of 6.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-phenylmethoxypropanoyl] 4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoate is sourced from PubChem (CID 91110910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).