methyl 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate

C28H30F2N2O4 — CID 57487285

IUPACmethyl 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C28H30F2N2O4/c1-3-18-6-4-7-19(10-18)16-31-17-26(33)25(13-20-11-23(29)15-24(30)12-20)32-27(34)21-8-5-9-22(14-21)28(35)36-2/h4-12,14-15,25-26,31,33H,3,13,16-17H2,1-2H3,(H,32,34)/t25-,26-/m0/s1
InChIKeyXZTBTWCWDLTRBX-UIOOFZCWSA-N
MW496.55 g/mol
LogP3.81
Rot. Bonds11

About methyl 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate

methyl 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate (PubChem CID 57487285) has the molecular formula C28H30F2N2O4 and a molecular weight of 496.55 g/mol. Its IUPAC name is methyl 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate
PubChem CID57487285
Molecular FormulaC28H30F2N2O4
Molecular Weight496.55 g/mol
Exact Mass496.22
IUPAC Namemethyl 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C28H30F2N2O4/c1-3-18-6-4-7-19(10-18)16-31-17-26(33)25(13-20-11-23(29)15-24(30)12-20)32-27(34)21-8-5-9-22(14-21)28(35)36-2/h4-12,14-15,25-26,31,33H,3,13,16-17H2,1-2H3,(H,32,34)/t25-,26-/m0/s1
InChIKeyXZTBTWCWDLTRBX-UIOOFZCWSA-N
XLogP3.81
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate (CID 57487285) is methyl 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate?
The InChIKey is XZTBTWCWDLTRBX-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H30F2N2O4/c1-3-18-6-4-7-19(10-18)16-31-17-26(33)25(13-20-11-23(29)15-24(30)12-20)32-27(34)21-8-5-9-22(14-21)28(35)36-2/h4-12,14-15,25-26,31,33H,3,13,16-17H2,1-2H3,(H,32,34)/t25-,26-/m0/s1.
What are the key properties of methyl 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate?
methyl 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate has a molecular weight of 496.55 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 57487285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).