3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid

C28H30F2N2O4 — CID 21085648

IUPAC3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)O)c2)c1
InChIInChI=1S/C28H30F2N2O4/c1-3-18-5-4-6-19(9-18)15-31-16-26(33)25(12-20-10-23(29)14-24(30)11-20)32-27(34)21-7-17(2)8-22(13-21)28(35)36/h4-11,13-14,25-26,31,33H,3,12,15-16H2,1-2H3,(H,32,34)(H,35,36)/t25-,26+/m0/s1
InChIKeyAQDNNNDTNRKRAH-IZZNHLLZSA-N
MW496.55 g/mol
LogP4.03
Rot. Bonds11

About 3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid

3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid (PubChem CID 21085648) has the molecular formula C28H30F2N2O4 and a molecular weight of 496.55 g/mol. Its IUPAC name is 3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid
PubChem CID21085648
Molecular FormulaC28H30F2N2O4
Molecular Weight496.55 g/mol
Exact Mass496.22
IUPAC Name3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)O)c2)c1
InChIInChI=1S/C28H30F2N2O4/c1-3-18-5-4-6-19(9-18)15-31-16-26(33)25(12-20-10-23(29)14-24(30)11-20)32-27(34)21-7-17(2)8-22(13-21)28(35)36/h4-11,13-14,25-26,31,33H,3,12,15-16H2,1-2H3,(H,32,34)(H,35,36)/t25-,26+/m0/s1
InChIKeyAQDNNNDTNRKRAH-IZZNHLLZSA-N
XLogP4.03
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid?
The IUPAC name of 3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid (CID 21085648) is 3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid?
The canonical SMILES for 3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid?
The InChIKey is AQDNNNDTNRKRAH-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H30F2N2O4/c1-3-18-5-4-6-19(9-18)15-31-16-26(33)25(12-20-10-23(29)14-24(30)11-20)32-27(34)21-7-17(2)8-22(13-21)28(35)36/h4-11,13-14,25-26,31,33H,3,12,15-16H2,1-2H3,(H,32,34)(H,35,36)/t25-,26+/m0/s1.
What are the key properties of 3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid?
3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid has a molecular weight of 496.55 g/mol, XLogP of 4.03, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]carbamoyl]-5-methylbenzoic acid is sourced from PubChem (CID 21085648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).